
 CHEMBL479664

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.3998    0.1986   -0.7012 C   0  0  0  0  0
    2.2506   -0.2197    0.5205 C   0  0  0  0  0
    1.5481   -1.3163    1.3314 C   0  0  0  0  0
    1.5013   -2.6186    0.5400 C   0  0  0  0  0
    2.8924   -3.0620    0.0789 C   0  0  0  0  0
    3.9093   -1.9571   -0.2026 C   0  0  0  0  0
    3.6262   -0.6635    0.0454 C   0  0  0  0  0
    4.4324    0.4622    0.0382 N   0  0  0  0  0
    3.8602    1.5169    0.7590 C   0  0  0  0  0
    4.3291    2.6289    0.9479 O   0  0  0  0  0
    2.5727    1.0172    1.3647 C   0  0  0  0  0
    5.7061    0.6697   -0.6213 C   0  0  0  0  0
    5.5434    1.2926   -1.9942 C   0  0  0  0  0
    5.4856    2.6869   -2.1502 C   0  0  0  0  0
    5.3218    3.2449   -3.4169 C   0  0  0  0  0
    5.2116    2.4312   -4.5366 C   0  0  0  0  0
    5.2600    1.0509   -4.4037 C   0  0  0  0  0
    5.4226    0.4878   -3.1358 C   0  0  0  0  0
    5.0573    2.9698   -5.7539 F   0  0  0  0  0
    5.2754    4.5780   -3.5470 F   0  0  0  0  0
    5.1854   -2.4995   -0.6311 C   0  0  0  0  0
    5.3469   -3.0101   -1.8616 C   0  0  0  0  0
    6.5725   -3.7520   -2.2308 C   0  0  0  0  0
    7.4914   -3.9416   -1.4500 O   0  0  0  0  0
    6.5653   -4.4030   -3.4714 N   0  0  0  0  0
    6.0055   -3.8093   -4.9200 S   0  0  0  0  0
    6.0129   -2.3688   -4.8497 O   0  0  0  0  0
    6.7074   -4.5337   -5.9565 O   0  0  0  0  0
    4.3045   -4.3116   -5.0172 C   0  0  0  0  0
    3.4895   -3.6464   -5.9422 C   0  0  0  0  0
    2.1355   -3.9542   -5.9963 C   0  0  0  0  0
    1.5927   -4.9004   -5.1342 C   0  0  0  0  0
    2.4012   -5.5636   -4.2133 C   0  0  0  0  0
    3.7681   -5.2765   -4.1552 C   0  0  0  0  0
    0.2831   -5.1785   -5.1759 F   0  0  0  0  0
    1.3536   -3.3203   -6.8800 F   0  0  0  0  0
    1.8306    1.0628   -1.2211 H   0  0  0  0  0
    0.3855    0.4751   -0.3924 H   0  0  0  0  0
    1.3187   -0.6044   -1.4420 H   0  0  0  0  0
    2.0798   -1.4959    2.2753 H   0  0  0  0  0
    0.5305   -1.0072    1.5986 H   0  0  0  0  0
    1.0487   -3.4097    1.1497 H   0  0  0  0  0
    0.8486   -2.5052   -0.3334 H   0  0  0  0  0
    2.7681   -3.7003   -0.8053 H   0  0  0  0  0
    3.3123   -3.7035    0.8670 H   0  0  0  0  0
    1.7962    1.7853    1.3027 H   0  0  0  0  0
    2.7631    0.7730    2.4156 H   0  0  0  0  0
    6.2858   -0.2526   -0.6826 H   0  0  0  0  0
    6.3134    1.3453   -0.0042 H   0  0  0  0  0
    5.5623    3.3499   -1.2914 H   0  0  0  0  0
    5.1811    0.4181   -5.2822 H   0  0  0  0  0
    5.4642   -0.5905   -3.0506 H   0  0  0  0  0
    5.9641   -2.5821    0.1260 H   0  0  0  0  0
    4.5424   -2.9399   -2.5790 H   0  0  0  0  0
    7.3759   -5.0028   -3.6219 H   0  0  0  0  0
    3.8923   -2.8929   -6.6147 H   0  0  0  0  0
    1.9568   -6.2979   -3.5470 H   0  0  0  0  0
    4.3877   -5.8030   -3.4339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL479664

>  <PubChem CID>
44570666

>  <Formula>
C25H22F4N2O4S

>  <Molecular Weight>
522.515000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C25H22F4N2O4S/c1-25-10-2-3-16(5-9-22(32)30-36(34,35)17-6-8-19(27)21(29)12-17)24(25)31(23(33)13-25)14-15-4-7-18(26)20(28)11-15/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,30,32)/b9-5+

>  <InChI Key>
HQYWCTNHMZXESG-WEVVVXLNSA-N

