
 CHEMBL481614

 58 61  0  0  0  0  0  0  0  0999 V2000
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    9.4029   -6.8672    1.5653 C   0  0  0  0  0
   10.4249   -9.3463    1.2905 Cl  0  0  0  0  0
    5.1404   -8.3397    1.5486 Cl  0  0  0  0  0
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    0.7827   -1.2940    1.8278 H   0  0  0  0  0
    1.5596   -3.6175    1.3554 H   0  0  0  0  0
    1.1582   -2.7705   -0.1204 H   0  0  0  0  0
    3.1902   -3.7248   -0.7094 H   0  0  0  0  0
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    1.6613    1.6278    1.4269 H   0  0  0  0  0
    2.8660    0.7787    2.4410 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL481614

>  <PubChem CID>
44570829

>  <Formula>
C25H22Cl2F2N2O4S

>  <Molecular Weight>
555.418000

>  <IUPAC Name>
(E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC12CCCC(=C1N(C(=O)C2)CC3=CC(=C(C=C3)F)F)C=CC(=O)NS(=O)(=O)C4=CC(=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
CC12CCCC(=C1N(C(=O)C2)CC3=CC(=C(C=C3)F)F)/C=C/C(=O)NS(=O)(=O)C4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H22Cl2F2N2O4S/c1-25-8-2-3-16(5-7-22(32)30-36(34,35)19-11-17(26)10-18(27)12-19)24(25)31(23(33)13-25)14-15-4-6-20(28)21(29)9-15/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,32)/b7-5+

>  <InChI Key>
AIEHEPFQGINRGI-FNORWQNLSA-N

