
 CHEMBL207201

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.3169    0.0991    0.8412 C   0  0  0  0  0
    2.6807   -0.1616   -0.2636 S   0  0  0  0  0
    3.6034   -1.0670    0.3942 O   0  0  0  0  0
    2.1501   -0.4564   -1.5801 O   0  0  0  0  0
    3.4607    1.4295   -0.3696 C   0  0  0  0  0
    2.7402    2.5040   -0.8797 C   0  0  0  0  0
    3.3140    3.7814   -0.9531 C   0  0  0  0  0
    4.6455    3.9671   -0.5070 C   0  0  0  0  0
    5.3965    2.8413   -0.0774 C   0  0  0  0  0
    4.7934    1.5730    0.0126 C   0  0  0  0  0
    6.7102    3.2837    0.1117 C   0  0  0  0  0
    6.7507    4.6249   -0.1223 C   0  0  0  0  0
    5.4900    5.0828   -0.3723 N   0  0  0  0  0
    5.1411    6.4977   -0.4365 C   0  0  0  0  0
    4.7070    7.0492    0.9067 C   0  0  0  0  0
    5.4127    8.1095    1.3840 N   0  0  0  0  0
    5.0723    8.6513    2.5689 C   0  0  0  0  0
    3.9884    8.1721    3.3322 C   0  0  0  0  0
    3.6596    8.7693    4.5616 C   0  0  0  0  0
    4.4094    9.8409    5.0393 C   0  0  0  0  0
    5.4826   10.3080    4.2886 C   0  0  0  0  0
    5.8064    9.7171    3.0671 C   0  0  0  0  0
    6.4190   11.6280    4.8740 Cl  0  0  0  0  0
    3.2625    7.0927    2.8249 C   0  0  0  0  0
    3.6225    6.5276    1.6050 C   0  0  0  0  0
    8.1236    5.2128   -0.1130 C   0  0  0  0  0
    8.9750    3.8777   -0.1393 C   0  0  0  0  0
    8.0505    2.7299    0.3847 C   0  0  0  0  0
    8.4271    6.0528    1.1236 C   0  0  0  0  0
    9.8071    6.6492    1.0521 C   0  0  0  0  0
   10.5852    6.6134    0.1124 O   0  0  0  0  0
   10.1442    7.2854    2.1906 O   0  0  0  0  0
    2.2368    5.1363   -1.7248 Br  0  0  0  0  0
    0.6284    0.8241    0.4033 H   0  0  0  0  0
    1.6963    0.4537    1.8012 H   0  0  0  0  0
    0.8034   -0.8558    0.9741 H   0  0  0  0  0
    1.7273    2.3472   -1.2473 H   0  0  0  0  0
    5.3772    0.7203    0.3515 H   0  0  0  0  0
    4.3830    6.6663   -1.1974 H   0  0  0  0  0
    6.0334    7.0330   -0.7835 H   0  0  0  0  0
    2.8214    8.4029    5.1503 H   0  0  0  0  0
    4.1550   10.3020    5.9900 H   0  0  0  0  0
    6.6477   10.0892    2.4887 H   0  0  0  0  0
    2.4174    6.6829    3.3727 H   0  0  0  0  0
    3.0524    5.6878    1.2276 H   0  0  0  0  0
    8.3123    5.7813   -1.0313 H   0  0  0  0  0
    9.9090    3.9343    0.4280 H   0  0  0  0  0
    9.2414    3.6599   -1.1830 H   0  0  0  0  0
    8.1960    2.5807    1.4595 H   0  0  0  0  0
    8.2443    1.7934   -0.1449 H   0  0  0  0  0
    8.3467    5.4500    2.0353 H   0  0  0  0  0
    7.7249    6.8864    1.1954 H   0  0  0  0  0
   11.0441    7.6319    2.0149 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  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 33  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
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 24  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
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 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
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 28 50  1  0  0  0
 29 30  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL207201

>  <PubChem CID>
44411555

>  <Formula>
C24H20BrClN2O4S

>  <Molecular Weight>
547.848000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)C1=CC(=C2C(=C1)C3=C(N2CC4=NC5=C(C=CC(=C5)Cl)C=C4)C(CC3)CC(=O)O)Br

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC(=C2C(=C1)C3=C(N2CC4=NC5=C(C=CC(=C5)Cl)C=C4)C(CC3)CC(=O)O)Br

>  <InChI Std. ID>
InChI=1S/C24H20BrClN2O4S/c1-33(31,32)17-10-19-18-7-4-14(8-22(29)30)23(18)28(24(19)20(25)11-17)12-16-6-3-13-2-5-15(26)9-21(13)27-16/h2-3,5-6,9-11,14H,4,7-8,12H2,1H3,(H,29,30)

>  <InChI Key>
BLCSPVPYFJDQID-UHFFFAOYSA-N

