
 CHEMBL54540

 73 77  0  0  0  0  0  0  0  0999 V2000
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    4.7385    1.8852    0.7075 C   0  0  0  0  0
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   -1.7809    9.0250    5.7928 H   0  0  0  0  0
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    1.3248    8.5400    4.1080 H   0  0  0  0  0
    2.1625    9.8027    3.1992 H   0  0  0  0  0
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    7.8575    1.3710    1.8915 H   0  0  0  0  0
    5.7337    0.1559    1.5438 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL54540

>  <PubChem CID>
10394703

>  <Formula>
C30H31Cl4N3O4S

>  <Molecular Weight>
671.455000

>  <IUPAC Name>
(2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)C(COCC3=CC(=C(C=C3)Cl)Cl)NCC4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C51

>  <Isomeric SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)[C@H](COCC3=CC(=C(C=C3)Cl)Cl)NCC4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C51

>  <InChI Std. ID>
InChI=1S/C30H31Cl4N3O4S/c1-42(39,40)37-19-30(22-4-2-3-5-28(22)37)10-12-36(13-11-30)29(38)27(35-16-20-6-8-23(31)25(33)14-20)18-41-17-21-7-9-24(32)26(34)15-21/h2-9,14-15,27,35H,10-13,16-19H2,1H3/t27-/m0/s1

>  <InChI Key>
AIYKBTXDRPARHM-MHZLTWQESA-N

