
 CHEMBL181789

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.6588    0.0546    2.1623 C   0  0  0  0  0
    3.3962   -0.2011    0.5611 S   0  0  0  0  0
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   10.3154    7.6909    4.8254 Cl  0  0  0  0  0
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    2.8638    1.8722   -0.2135 H   0  0  0  0  0
    5.7250    1.5831    0.6336 H   0  0  0  0  0
    4.5364    2.2670    1.7701 H   0  0  0  0  0
    3.8820    3.9246   -0.0293 H   0  0  0  0  0
    4.7406    2.7797   -1.9356 H   0  0  0  0  0
    6.4109    2.8763   -1.3657 H   0  0  0  0  0
    7.2479    5.6665   -1.2488 H   0  0  0  0  0
    5.9614    6.7280   -1.8027 H   0  0  0  0  0
    6.1224    6.6696    0.6656 H   0  0  0  0  0
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    5.2518    4.6476    1.8519 H   0  0  0  0  0
    7.7513    3.9962    0.1568 H   0  0  0  0  0
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    7.4474    3.8506    3.8092 H   0  0  0  0  0
    9.9553    7.7511    2.0366 H   0  0  0  0  0
    8.7245    6.2948    0.4929 H   0  0  0  0  0
    5.7582    5.6212   -3.8982 H   0  0  0  0  0
    8.1429    5.2594   -3.0991 H   0  0  0  0  0
    7.7770    4.8950   -4.7596 H   0  0  0  0  0
    9.2020    3.1818   -3.9135 H   0  0  0  0  0
    8.1791    2.8576   -2.5295 H   0  0  0  0  0
    5.5651    1.6327   -5.1438 H   0  0  0  0  0
    5.6507    1.6661   -3.4062 H   0  0  0  0  0
    5.5214    3.9475   -5.4375 H   0  0  0  0  0
    4.3113    3.5810   -4.2306 H   0  0  0  0  0
    6.6443    0.4373   -6.6778 H   0  0  0  0  0
    7.0316   -3.5295   -3.7291 H   0  0  0  0  0
    8.1589   -1.4198   -3.1078 H   0  0  0  0  0
    4.3003   -4.9384   -7.0930 H   0  0  0  0  0
    3.9606   -3.0200   -8.6542 H   0  0  0  0  0
    5.1031   -0.8707   -8.1559 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL181789

>  <PubChem CID>
44389868

>  <Formula>
C29H34Cl2N4O3S

>  <Molecular Weight>
589.576000

>  <IUPAC Name>
N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)NCC1CN(CCC1CC2=CC(=C(C=C2)Cl)Cl)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)N=CC=C5

>  <Isomeric SMILES>
CS(=O)(=O)NC[C@@H]1CN(CC[C@@H]1CC2=CC(=C(C=C2)Cl)Cl)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)N=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H34Cl2N4O3S/c1-39(37,38)33-18-24-19-35(12-8-21(24)15-20-4-6-26(30)27(31)16-20)25-9-13-34(14-10-25)29(36)23-5-7-28-22(17-23)3-2-11-32-28/h2-7,11,16-17,21,24-25,33H,8-10,12-15,18-19H2,1H3/t21-,24-/m1/s1

>  <InChI Key>
BJPMPSOWBXBZCM-ZJSXRUAMSA-N

