
 CHEMBL207451

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.8246    4.3782   -0.1018 C   0  0  0  0  0
    2.5005    3.1971    0.7279 N   0  0  0  0  0
    1.1295    3.2673    1.2762 C   0  0  0  0  0
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    5.3583    1.6990   -1.1630 C   0  0  0  0  0
    6.7613    1.7132   -1.1505 C   0  0  0  0  0
    7.4451    1.7236    0.0928 C   0  0  0  0  0
    6.6970    1.6860    1.2947 C   0  0  0  0  0
    5.2923    1.6695    1.2609 C   0  0  0  0  0
    7.6178    1.6267    2.3451 C   0  0  0  0  0
    8.8811    1.6743    1.8314 C   0  0  0  0  0
    8.8025    1.7391    0.4648 N   0  0  0  0  0
    9.9471    1.8701   -0.4312 C   0  0  0  0  0
   10.4728    0.5666   -0.9884 C   0  0  0  0  0
   11.1451    0.5873   -2.2235 C   0  0  0  0  0
   11.6911   -0.5795   -2.7644 C   0  0  0  0  0
   11.5868   -1.7786   -2.0666 C   0  0  0  0  0
   10.9421   -1.8189   -0.8343 C   0  0  0  0  0
   10.3911   -0.6520   -0.2968 C   0  0  0  0  0
   12.2644   -3.2152   -2.7263 Cl  0  0  0  0  0
    9.9515    1.4786    2.8623 C   0  0  0  0  0
    9.0957    1.6455    4.1846 C   0  0  0  0  0
    7.5981    1.4451    3.8085 C   0  0  0  0  0
   11.1195    2.4556    2.8330 C   0  0  0  0  0
   12.1195    2.1616    3.9200 C   0  0  0  0  0
   12.1269    1.2190    4.6912 O   0  0  0  0  0
   13.1061    3.0794    3.9525 O   0  0  0  0  0
    7.6039    1.6779   -2.8475 Br  0  0  0  0  0
    3.8394    4.3182   -0.5027 H   0  0  0  0  0
    2.7798    5.2810    0.5162 H   0  0  0  0  0
    2.1140    4.4848   -0.9270 H   0  0  0  0  0
    0.9480    4.2565    1.7093 H   0  0  0  0  0
    1.0069    2.5381    2.0824 H   0  0  0  0  0
    0.3836    3.0873    0.4967 H   0  0  0  0  0
    4.8248    1.6845   -2.1124 H   0  0  0  0  0
    4.7215    1.6355    2.1859 H   0  0  0  0  0
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    9.6637    2.5709   -1.2209 H   0  0  0  0  0
   11.2417    1.5171   -2.7821 H   0  0  0  0  0
   12.1952   -0.5443   -3.7263 H   0  0  0  0  0
   10.8628   -2.7529   -0.2840 H   0  0  0  0  0
    9.8927   -0.7199    0.6673 H   0  0  0  0  0
   10.3111    0.4433    2.8092 H   0  0  0  0  0
    9.2211    2.6558    4.5963 H   0  0  0  0  0
    9.4075    0.9381    4.9605 H   0  0  0  0  0
    6.9615    2.1750    4.3165 H   0  0  0  0  0
    7.2683    0.4342    4.0690 H   0  0  0  0  0
   10.7669    3.4876    2.9412 H   0  0  0  0  0
   11.6696    2.3726    1.8935 H   0  0  0  0  0
   13.6995    2.7690    4.6692 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
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  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
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  7 12  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL207451

>  <PubChem CID>
44411552

>  <Formula>
C22H22BrClN2O4S

>  <Molecular Weight>
525.842000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)S(=O)(=O)C1=CC(=C2C(=C1)C3=C(N2CC4=CC=C(C=C4)Cl)C(CC3)CC(=O)O)Br

>  <Isomeric SMILES>
CN(C)S(=O)(=O)C1=CC(=C2C(=C1)C3=C(N2CC4=CC=C(C=C4)Cl)C(CC3)CC(=O)O)Br

>  <InChI Std. ID>
InChI=1S/C22H22BrClN2O4S/c1-25(2)31(29,30)16-10-18-17-8-5-14(9-20(27)28)21(17)26(22(18)19(23)11-16)12-13-3-6-15(24)7-4-13/h3-4,6-7,10-11,14H,5,8-9,12H2,1-2H3,(H,27,28)

>  <InChI Key>
BRGRVTXBZSDTQZ-UHFFFAOYSA-N

