
 CHEMBL77097

 61 63  0  0  0  0  0  0  0  0999 V2000
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   10.6222   -0.0902    2.8932 N   0  0  0  0  0
   12.1915    0.1287    3.4546 S   0  0  0  0  0
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   13.2036    2.0422    1.7641 C   0  0  0  0  0
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   13.1937    4.4219    2.2560 C   0  0  0  0  0
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    7.2519    6.0717    0.1832 O   0  0  0  0  0
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    4.1115    0.4230    1.1136 H   0  0  0  0  0
    7.7709    3.5987    0.5754 H   0  0  0  0  0
    6.6284    0.3359   -0.0688 H   0  0  0  0  0
    6.3692    0.2113    1.6723 H   0  0  0  0  0
    8.5199    1.3703    2.1103 H   0  0  0  0  0
    8.8394    1.4667    0.3755 H   0  0  0  0  0
    8.8089   -0.9893    0.1775 H   0  0  0  0  0
    8.4023   -1.1610    1.8852 H   0  0  0  0  0
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    1.2559    4.7783    1.6685 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 39  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
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 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL77097

>  <PubChem CID>
10253507

>  <Formula>
C25H29NO5S

>  <Molecular Weight>
455.569000

>  <IUPAC Name>
3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC=C2C(=C(C=C2CCCCNS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)O)C=C1

>  <Isomeric SMILES>
CC(C)C1=CC=C2C(=C(C=C2CCCCNS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)O)C=C1

>  <InChI Std. ID>
InChI=1S/C25H29NO5S/c1-17(2)18-7-13-22-19(16-24(25(27)28)23(22)14-8-18)6-4-5-15-26-32(29,30)21-11-9-20(31-3)10-12-21/h7-14,16-17,26H,4-6,15H2,1-3H3,(H,27,28)

>  <InChI Key>
BMKWNOHATXYDKX-UHFFFAOYSA-N

