
 CHEMBL1210779

 78 82  0  0  0  0  0  0  0  0999 V2000
    4.2743    0.5197   -4.9628 C   0  0  0  0  0
    4.1488    0.3478   -3.2010 S   0  0  0  0  0
    2.7561    0.1347   -2.8636 O   0  0  0  0  0
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    4.5543    4.1873   -0.0586 C   0  0  0  0  0
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   11.0562   -0.8444   -0.0509 Cl  0  0  0  0  0
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    1.2372    4.4355    1.5841 C   0  0  0  0  0
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    0.4280    2.1966    2.6149 C   0  0  0  0  0
    1.7108    1.5978    1.9701 C   0  0  0  0  0
    2.8467    2.6119    1.8114 C   0  0  0  0  0
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    1.7142    2.2596    4.8733 C   0  0  0  0  0
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    1.0358    4.3299    6.1262 C   0  0  0  0  0
   -0.2606    4.3402    5.3200 C   0  0  0  0  0
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    5.3090    0.7564   -5.2180 H   0  0  0  0  0
    3.5991    1.3101   -5.2923 H   0  0  0  0  0
    3.9892   -0.4329   -5.4150 H   0  0  0  0  0
    3.8815    2.6789   -2.9418 H   0  0  0  0  0
    5.5872    2.2081   -3.0158 H   0  0  0  0  0
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    3.6082    1.8351   -0.7160 H   0  0  0  0  0
    5.2365    6.2209    0.3497 H   0  0  0  0  0
    8.6378    3.0089    1.5860 H   0  0  0  0  0
   10.4688    1.3847    1.6344 H   0  0  0  0  0
    8.8650   -0.5407   -1.8560 H   0  0  0  0  0
    7.1201    1.1272   -1.9932 H   0  0  0  0  0
   10.9125    6.4272   -1.2748 H   0  0  0  0  0
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    0.9037    5.2474    0.9289 H   0  0  0  0  0
    1.5691    4.9115    2.5128 H   0  0  0  0  0
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   -0.3371    3.2389    0.8609 H   0  0  0  0  0
    2.0615    0.7177    2.5225 H   0  0  0  0  0
    1.4557    1.2172    0.9694 H   0  0  0  0  0
    3.2071    3.0091    2.7612 H   0  0  0  0  0
    3.7018    2.1100    1.3655 H   0  0  0  0  0
   -0.1452    0.0106    3.8769 H   0  0  0  0  0
   -1.4357   -0.6296    2.9095 H   0  0  0  0  0
    2.5392    1.7513    4.3712 H   0  0  0  0  0
    1.5312    1.6370    5.7600 H   0  0  0  0  0
    3.0406    3.5508    5.9841 H   0  0  0  0  0
    2.4401    4.2689    4.4974 H   0  0  0  0  0
    0.8751    3.7999    7.0731 H   0  0  0  0  0
    1.3298    5.3547    6.3780 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1210779

>  <PubChem CID>
25055546

>  <Formula>
C31H35Cl3N4O4S

>  <Molecular Weight>
666.055000

>  <IUPAC Name>
1-[5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-(2-methylsulfonylethyl)pyrrole-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)CCN1C(=CC(=C1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl)C(=O)N4CCC(CC4)(C(=O)N)N5CCCCC5

>  <Isomeric SMILES>
CS(=O)(=O)CCN1C(=CC(=C1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl)C(=O)N4CCC(CC4)(C(=O)N)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C31H35Cl3N4O4S/c1-43(41,42)18-17-38-27(29(39)36-15-11-31(12-16-36,30(35)40)37-13-3-2-4-14-37)20-25(24-10-9-23(33)19-26(24)34)28(38)21-5-7-22(32)8-6-21/h5-10,19-20H,2-4,11-18H2,1H3,(H2,35,40)

>  <InChI Key>
GCJWVHHCXCAOLA-UHFFFAOYSA-N

