
 CHEMBL382252

 78 81  0  0  0  0  0  0  0  0999 V2000
   10.5308    0.7804   -0.2200 C   0  0  0  0  0
   11.4471    2.3111   -0.2488 S   0  0  0  0  0
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    9.5350    3.7183    1.2439 H   0  0  0  0  0
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    7.7043    5.1712    0.6272 H   0  0  0  0  0
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    6.1436    6.3442   -0.2984 H   0  0  0  0  0
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    3.9429    7.1102    0.4582 H   0  0  0  0  0
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    2.7116    8.9022   -5.1790 H   0  0  0  0  0
    3.5617    7.5257   -4.5122 H   0  0  0  0  0
    1.5034    6.6422   -5.2622 H   0  0  0  0  0
    0.3357    5.9676   -3.0824 H   0  0  0  0  0
    2.0539    5.6936   -3.1659 H   0  0  0  0  0
    0.6750    8.0380   -1.7659 H   0  0  0  0  0
    1.3948    6.6770   -0.9797 H   0  0  0  0  0
    0.3697    8.8654   -5.5387 H   0  0  0  0  0
    0.0288    8.9288   -3.8312 H   0  0  0  0  0
   -1.8963    7.7881   -2.9310 H   0  0  0  0  0
   -3.9980    6.5707   -3.3548 H   0  0  0  0  0
   -4.4387    5.5629   -5.5601 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL382252

>  <PubChem CID>
11570778

>  <Formula>
C29H38Cl2N4O4S

>  <Molecular Weight>
609.607000

>  <IUPAC Name>
N-[3-[4-[(3-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC(=C3)C(=O)N)C4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC(=C3)C(=O)N)C4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C29H38Cl2N4O4S/c1-40(38,39)34-16-10-23(11-17-34)29(37)35(25-6-7-26(30)27(31)20-25)13-3-12-33-14-8-21(9-15-33)18-22-4-2-5-24(19-22)28(32)36/h2,4-7,19-21,23H,3,8-18H2,1H3,(H2,32,36)

>  <InChI Key>
ACMGXLBBZHJYMG-UHFFFAOYSA-N

