
 CHEMBL318364

 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL318364

>  <PubChem CID>
44326712

>  <Formula>
C36H36Cl2N2O2S

>  <Molecular Weight>
631.656000

>  <IUPAC Name>
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-3-ethynyl-N-methylnaphthalene-1-carboxamide

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)C#C

>  <Isomeric SMILES>
CN(C[C@@H](CCN1CCC(CC1)C2=CC=CC=C2S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)C#C

>  <InChI Std. ID>
InChI=1S/C36H36Cl2N2O2S/c1-4-25-21-28-9-5-6-10-30(28)32(22-25)36(41)39(2)24-29(27-13-14-33(37)34(38)23-27)17-20-40-18-15-26(16-19-40)31-11-7-8-12-35(31)43(3)42/h1,5-14,21-23,26,29H,15-20,24H2,2-3H3/t29-,43?/m1/s1

>  <InChI Key>
MLIPSOYNUBZZGG-CSOJFCJSSA-N

