
 CHEMBL207805

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.9257   -0.4281   -2.1129 C   0  0  0  0  0
    2.9859   -0.2358   -0.3501 S   0  0  0  0  0
    1.6259   -0.2697    0.1555 O   0  0  0  0  0
    3.9984   -1.1322    0.1715 O   0  0  0  0  0
    3.5856    1.4249   -0.1477 C   0  0  0  0  0
    4.9636    1.6467   -0.1202 C   0  0  0  0  0
    5.4415    2.9653   -0.0108 C   0  0  0  0  0
    4.5362    4.0471    0.1054 C   0  0  0  0  0
    3.1409    3.7958    0.1020 C   0  0  0  0  0
    2.6819    2.4755   -0.0246 C   0  0  0  0  0
    2.1884    4.8618    0.1576 C   0  0  0  0  0
    1.4110    5.7222    0.1580 N   0  0  0  0  0
    5.3089    5.2181    0.1966 N   0  0  0  0  0
    6.6234    4.8762    0.0527 C   0  0  0  0  0
    6.7265    3.5183   -0.0398 C   0  0  0  0  0
    8.1190    3.0670   -0.2338 C   0  0  0  0  0
    8.9250    4.3752    0.0341 C   0  0  0  0  0
    7.9240    5.5892   -0.1288 C   0  0  0  0  0
    8.2509    6.7056    0.8499 C   0  0  0  0  0
    9.5859    7.3163    0.5261 C   0  0  0  0  0
   10.5704    7.3192    1.2473 O   0  0  0  0  0
    9.6147    7.9088   -0.6807 O   0  0  0  0  0
    4.8156    6.5777    0.4041 C   0  0  0  0  0
    4.4891    6.8839    1.8523 C   0  0  0  0  0
    3.4916    7.8315    2.1382 C   0  0  0  0  0
    3.1893    8.1818    3.4581 C   0  0  0  0  0
    3.8887    7.5958    4.5086 C   0  0  0  0  0
    4.8873    6.6627    4.2499 C   0  0  0  0  0
    5.1887    6.3131    2.9300 C   0  0  0  0  0
    3.5232    8.0303    6.1323 Cl  0  0  0  0  0
    3.9294   -0.2946   -2.5212 H   0  0  0  0  0
    2.2371    0.3099   -2.5289 H   0  0  0  0  0
    2.5673   -1.4359   -2.3332 H   0  0  0  0  0
    5.6673    0.8214   -0.2022 H   0  0  0  0  0
    1.6097    2.2777   -0.0389 H   0  0  0  0  0
    8.4076    2.2763    0.4645 H   0  0  0  0  0
    8.2761    2.7215   -1.2602 H   0  0  0  0  0
    9.3130    4.3391    1.0612 H   0  0  0  0  0
    9.7864    4.4653   -0.6360 H   0  0  0  0  0
    7.9754    5.9463   -1.1656 H   0  0  0  0  0
    8.2782    6.3373    1.8819 H   0  0  0  0  0
    7.5166    7.5146    0.8282 H   0  0  0  0  0
   10.5260    8.2656   -0.7546 H   0  0  0  0  0
    3.9500    6.7138   -0.2491 H   0  0  0  0  0
    5.5720    7.2774    0.0400 H   0  0  0  0  0
    2.9284    8.3003    1.3322 H   0  0  0  0  0
    2.4074    8.9101    3.6568 H   0  0  0  0  0
    5.4365    6.2031    5.0678 H   0  0  0  0  0
    5.9765    5.5808    2.7654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 11 12  3  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
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 15 16  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL207805

>  <PubChem CID>
44411606

>  <Formula>
C22H19ClN2O4S

>  <Molecular Weight>
442.914000

>  <IUPAC Name>
2-[4-[(4-chlorophenyl)methyl]-5-cyano-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)C1=CC2=C(C(=C1)C#N)N(C3=C2CCC3CC(=O)O)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC2=C(C(=C1)C#N)N(C3=C2CCC3CC(=O)O)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H19ClN2O4S/c1-30(28,29)17-8-15(11-24)22-19(10-17)18-7-4-14(9-20(26)27)21(18)25(22)12-13-2-5-16(23)6-3-13/h2-3,5-6,8,10,14H,4,7,9,12H2,1H3,(H,26,27)

>  <InChI Key>
AZOCOBMVJZZNML-UHFFFAOYSA-N

