
 CHEMBL1669026

 85 90  0  0  0  0  0  0  0  0999 V2000
    3.5371    2.8171   -3.3889 C   0  0  0  0  0
    3.4003    3.6702   -2.1403 C   0  0  0  0  0
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    3.4521    3.4374   -4.2862 H   0  0  0  0  0
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    7.9077    2.6332    2.7908 H   0  0  0  0  0
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    9.3422   -0.0497    2.4061 H   0  0  0  0  0
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    3.6212   -1.8487   -1.9730 H   0  0  0  0  0
    4.9381   -7.0464   -1.3085 H   0  0  0  0  0
    3.4002   -6.5103   -1.9282 H   0  0  0  0  0
    1.4288   -6.0297   -0.5033 H   0  0  0  0  0
    1.5436   -6.1757    1.3005 H   0  0  0  0  0
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    4.2203   -5.6283    1.7904 H   0  0  0  0  0
    5.3813   -9.2315    2.5637 H   0  0  0  0  0
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    5.1224  -13.6672   -2.5094 H   0  0  0  0  0
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    7.2049   -2.2668    1.4153 H   0  0  0  0  0
    8.2667   -2.9556    0.1184 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1669026

>  <PubChem CID>
25019694

>  <Formula>
C36H39N3O6S

>  <Molecular Weight>
641.783000

>  <IUPAC Name>
1-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]-3-(2,6-dimethylphenyl)sulfonylurea

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=C2CN(C(=O)C2=C(C3=CC=CC=C31)OCC)C4=C(C=C(C=C4)CC5(CC5)NC(=O)NS(=O)(=O)C6=C(C=CC=C6C)C)C

>  <Isomeric SMILES>
CCOC1=C2CN(C(=O)C2=C(C3=CC=CC=C31)OCC)C4=C(C=C(C=C4)CC5(CC5)NC(=O)NS(=O)(=O)C6=C(C=CC=C6C)C)C

>  <InChI Std. ID>
InChI=1S/C36H39N3O6S/c1-6-44-31-26-13-8-9-14-27(26)32(45-7-2)30-28(31)21-39(34(30)40)29-16-15-25(19-24(29)5)20-36(17-18-36)37-35(41)38-46(42,43)33-22(3)11-10-12-23(33)4/h8-16,19H,6-7,17-18,20-21H2,1-5H3,(H2,37,38,41)

>  <InChI Key>
BHZQADXHKGWFSX-UHFFFAOYSA-N

