
 SCHEMBL4354212

 85 87  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1  46  -1
M  END

>  <Chemical Name>
SCHEMBL4354212

>  <PubChem CID>
69013718

>  <Formula>
C34H40Cl3N3O5

>  <Molecular Weight>
677.060000

>  <IUPAC Name>
1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydron;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
[H+].COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl.[Cl-]

>  <Isomeric SMILES>
[H+].COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[C@](C2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl.[Cl-]

>  <InChI Std. ID>
InChI=1S/C34H39Cl2N3O5.ClH/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24;/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41);1H/t33-;/m0./s1

>  <InChI Key>
DAYXLOOGUORCMH-WAQYZQTGSA-N

