
 CHEMBL3127149

 44 47  0  0  0  0  0  0  0  0999 V2000
   -2.0234   -0.8136    1.0085 C   0  0  0  0  0
   -2.7769    0.2586    0.2252 C   0  0  0  0  0
   -1.9724    1.1637   -0.7139 C   0  0  0  0  0
   -0.6522    1.6991   -0.1635 C   0  0  0  0  0
    0.5226    0.7561   -0.1534 C   0  0  0  0  0
    0.6564   -0.6004   -0.4441 C   0  0  0  0  0
   -0.4128   -1.5365   -0.9106 C   0  0  0  0  0
   -1.4060   -1.9413    0.1791 C   0  0  0  0  0
    2.0409   -0.8926   -0.2294 C   0  0  0  0  0
    2.7042    0.2044    0.1488 N   0  0  0  0  0
    1.7898    1.1963    0.2220 N   0  0  0  0  0
    2.2100    2.4758    0.6401 C   0  0  0  0  0
    1.4081    3.5154    0.7504 N   0  0  0  0  0
    2.1305    4.6300    1.1849 C   0  0  0  0  0
    3.4769    4.3843    1.3945 C   0  0  0  0  0
    3.8492    2.7499    1.0428 S   0  0  0  0  0
    1.5134    5.9351    1.3969 C   0  0  0  0  0
    2.0959    6.9396    1.7836 O   0  0  0  0  0
    0.1881    5.9842    1.1280 O   0  0  0  0  0
    2.7788   -2.1523   -0.3875 C   0  0  0  0  0
    2.2402   -3.3816    0.0124 C   0  0  0  0  0
    2.9655   -4.5662   -0.1518 C   0  0  0  0  0
    4.2471   -4.5326   -0.6975 C   0  0  0  0  0
    4.8072   -3.3154   -1.0763 C   0  0  0  0  0
    4.0775   -2.1340   -0.9220 C   0  0  0  0  0
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   -0.3815    2.5568   -0.7933 H   0  0  0  0  0
    0.0347   -2.4484   -1.3218 H   0  0  0  0  0
   -0.9395   -1.1098   -1.7677 H   0  0  0  0  0
   -2.2110   -2.5238   -0.2862 H   0  0  0  0  0
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    4.2382    5.0754    1.7295 H   0  0  0  0  0
   -0.0524    6.9117    1.3198 H   0  0  0  0  0
    1.2596   -3.4356    0.4738 H   0  0  0  0  0
    2.5326   -5.5143    0.1570 H   0  0  0  0  0
    4.8135   -5.4525   -0.8167 H   0  0  0  0  0
    5.8129   -3.2806   -1.4868 H   0  0  0  0  0
    4.5313   -1.1892   -1.2158 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
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  8 37  1  0  0  0
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  9 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3127149

>  <PubChem CID>
59179985

>  <Formula>
C19H19N3O2S

>  <Molecular Weight>
353.440000

>  <IUPAC Name>
2-(3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCCC2=C(CC1)C(=NN2C3=NC(=CS3)C(=O)O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CCCC2=C(CC1)C(=NN2C3=NC(=CS3)C(=O)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H19N3O2S/c23-18(24)15-12-25-19(20-15)22-16-11-7-2-1-6-10-14(16)17(21-22)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2,(H,23,24)

>  <InChI Key>
ABIIJQRWPNNYBC-UHFFFAOYSA-N

