
 CHEMBL357908

 90 94  0  0  0  0  0  0  0  0999 V2000
    6.0549    2.0773   -3.2013 C   0  0  0  0  0
    6.1770    1.7829   -1.7060 C   0  0  0  0  0
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    0.9026    2.3779    0.6723 H   0  0  0  0  0
    2.2121    5.1592   -0.3272 H   0  0  0  0  0
    2.6480    5.5721    1.3252 H   0  0  0  0  0
    0.0035    4.3372    0.4036 H   0  0  0  0  0
    0.7649    5.0153    3.2972 H   0  0  0  0  0
    0.8115    3.4188    2.6118 H   0  0  0  0  0
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   -3.0662    4.9101    4.4799 H   0  0  0  0  0
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   -4.8241    3.1570    4.3741 H   0  0  0  0  0
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   -6.6676    1.6138    3.3683 H   0  0  0  0  0
   -0.6034    6.0374   -1.1079 H   0  0  0  0  0
   -0.1255    9.4075    2.5012 H   0  0  0  0  0
    0.6926    7.1372    2.8649 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL357908

>  <PubChem CID>
11193283

>  <Formula>
C39H43Cl2N3O2S

>  <Molecular Weight>
688.752000

>  <IUPAC Name>
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide

>  <XlogP>
8.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC1=C(C2=CC=CC=C2C=C1C#N)C(=O)N(C)CC(CCN3CCC(CC3)C4=CC=CC=C4S(=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CC(C)CC1=C(C2=CC=CC=C2C=C1C#N)C(=O)N(C)C[C@@H](CCN3CCC(CC3)C4=CC=CC=C4[S@@](=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C39H43Cl2N3O2S/c1-26(2)21-34-31(24-42)22-29-9-5-6-11-33(29)38(34)39(45)43(3)25-30(28-13-14-35(40)36(41)23-28)17-20-44-18-15-27(16-19-44)32-10-7-8-12-37(32)47(4)46/h5-14,22-23,26-27,30H,15-21,25H2,1-4H3/t30-,47+/m1/s1

>  <InChI Key>
MRZCGYOVOILRJR-REVLRVEDSA-N

