
 CHEMBL492375

 59 63  0  0  0  0  0  0  0  0999 V2000
    4.4592   -0.8357   -2.1238 C   0  0  0  0  0
    3.7964   -1.0077   -0.4765 S   0  0  0  0  0
    2.3788   -1.2782   -0.6080 O   0  0  0  0  0
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    3.9563    0.5440    0.1508 N   0  0  0  0  0
    2.9715    1.5757   -0.2727 C   0  0  0  0  0
    3.6509    2.9614   -0.0295 C   0  0  0  0  0
    3.0565    3.6708    1.2079 C   0  0  0  0  0
    1.6367    4.1725    0.9419 C   0  0  0  0  0
    1.5965    5.0065   -0.2595 N   0  0  0  0  0
    2.0828    4.3512   -1.4731 C   0  0  0  0  0
    3.5205    3.8706   -1.2705 C   0  0  0  0  0
    1.3860    6.3773   -0.0952 C   0  0  0  0  0
    1.3242    6.8774    1.0249 O   0  0  0  0  0
    1.2212    7.0780   -1.2702 N   0  0  0  0  0
    1.0426    8.4738   -1.4086 C   0  0  0  0  0
    1.2738    9.3875   -0.3834 C   0  0  0  0  0
    1.0199   10.7432   -0.5813 C   0  0  0  0  0
    0.5405   11.1972   -1.8109 C   0  0  0  0  0
    0.3304   10.3154   -2.8846 C   0  0  0  0  0
    0.6041    8.9501   -2.6565 C   0  0  0  0  0
   -0.1742   10.8027   -4.1921 C   0  0  0  0  0
   -1.0260   10.0259   -4.9908 C   0  0  0  0  0
   -1.4807   10.5305   -6.2016 C   0  0  0  0  0
   -1.1605   11.7501   -6.6749 N   0  0  0  0  0
   -0.3472   12.4959   -5.9027 C   0  0  0  0  0
    0.1655   12.0718   -4.6846 C   0  0  0  0  0
    5.0886    2.5555    0.2202 C   0  0  0  0  0
    6.1909    3.3863    0.3924 C   0  0  0  0  0
    7.4307    2.8077    0.6678 C   0  0  0  0  0
    7.5532    1.4180    0.7928 C   0  0  0  0  0
    6.4393    0.5898    0.6331 C   0  0  0  0  0
    5.2238    1.1694    0.3118 C   0  0  0  0  0
    5.5138   -0.5628   -2.0661 H   0  0  0  0  0
    3.8872   -0.0853   -2.6706 H   0  0  0  0  0
    4.3612   -1.8033   -2.6217 H   0  0  0  0  0
    2.7261    1.4432   -1.3323 H   0  0  0  0  0
    2.0527    1.4492    0.3080 H   0  0  0  0  0
    3.0539    3.0030    2.0786 H   0  0  0  0  0
    3.6842    4.5309    1.4782 H   0  0  0  0  0
    0.9461    3.3377    0.7803 H   0  0  0  0  0
    1.2677    4.7126    1.8198 H   0  0  0  0  0
    2.0614    5.0121   -2.3411 H   0  0  0  0  0
    1.4127    3.5107   -1.6857 H   0  0  0  0  0
    3.8672    3.3509   -2.1726 H   0  0  0  0  0
    4.1649    4.7524   -1.1559 H   0  0  0  0  0
    0.9366    6.5288   -2.0634 H   0  0  0  0  0
    1.6447    9.0762    0.5882 H   0  0  0  0  0
    1.1827   11.4453    0.2326 H   0  0  0  0  0
    0.3194   12.2577   -1.9095 H   0  0  0  0  0
    0.4693    8.2411   -3.4696 H   0  0  0  0  0
   -1.3583    9.0414   -4.6799 H   0  0  0  0  0
   -2.1402    9.9466   -6.8374 H   0  0  0  0  0
   -0.1063   13.4790   -6.2973 H   0  0  0  0  0
    0.8279   12.7357   -4.1390 H   0  0  0  0  0
    6.0976    4.4669    0.3351 H   0  0  0  0  0
    8.3042    3.4404    0.8102 H   0  0  0  0  0
    8.5193    0.9806    1.0349 H   0  0  0  0  0
    6.5475   -0.4802    0.7736 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 43  1  0  0  0
 11 44  1  0  0  0
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 13 15  1  0  0  0
 13 14  2  0  0  0
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 31 58  1  0  0  0
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 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL492375

>  <PubChem CID>
44573614

>  <Formula>
C25H26N4O3S

>  <Molecular Weight>
462.568000

>  <IUPAC Name>
1-methylsulfonyl-N-(3-pyridin-4-ylphenyl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)NC3=CC=CC(=C3)C4=CC=NC=C4)C5=CC=CC=C51

>  <Isomeric SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)NC3=CC=CC(=C3)C4=CC=NC=C4)C5=CC=CC=C51

>  <InChI Std. ID>
InChI=1S/C25H26N4O3S/c1-33(31,32)29-18-25(22-7-2-3-8-23(22)29)11-15-28(16-12-25)24(30)27-21-6-4-5-20(17-21)19-9-13-26-14-10-19/h2-10,13-14,17H,11-12,15-16,18H2,1H3,(H,27,30)

>  <InChI Key>
BBAUNXQABIGIPM-UHFFFAOYSA-N

