
 CHEMBL445357

 73 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL445357

>  <PubChem CID>
44297293

>  <Formula>
C30H33Cl2N3O3S2

>  <Molecular Weight>
618.632000

>  <IUPAC Name>
(2R)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)C(CSCC3=CC(=C(C=C3)Cl)Cl)NCC4=CC=CC=C4)C5=CC=CC=C51

>  <Isomeric SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)[C@H](CSCC3=CC(=C(C=C3)Cl)Cl)NCC4=CC=CC=C4)C5=CC=CC=C51

>  <InChI Std. ID>
InChI=1S/C30H33Cl2N3O3S2/c1-40(37,38)35-21-30(24-9-5-6-10-28(24)35)13-15-34(16-14-30)29(36)27(33-18-22-7-3-2-4-8-22)20-39-19-23-11-12-25(31)26(32)17-23/h2-12,17,27,33H,13-16,18-21H2,1H3/t27-/m0/s1

>  <InChI Key>
AIQHFECKTSSXEZ-MHZLTWQESA-N

