
 CHEMBL79504

 70 74  0  0  0  0  0  0  0  0999 V2000
    2.1818    1.9613   -0.9504 C   0  0  0  0  0
    2.5781    0.6054   -0.5331 N   0  0  0  0  0
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    3.0650   -1.0278    1.3689 O   0  0  0  0  0
    4.6423    1.0152    1.3114 C   0  0  0  0  0
    5.1964    0.8830    2.5908 C   0  0  0  0  0
    6.4872    1.3443    2.8404 C   0  0  0  0  0
    7.2250    1.9318    1.8134 C   0  0  0  0  0
    6.6720    2.0612    0.5387 C   0  0  0  0  0
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    2.7226    2.7293   -0.3893 H   0  0  0  0  0
    4.2131   -0.2446   -1.5782 H   0  0  0  0  0
    2.8235    0.1178   -2.5740 H   0  0  0  0  0
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    0.1233   -5.9773   -1.3760 H   0  0  0  0  0
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    0.2044   -8.6939   -6.7969 H   0  0  0  0  0
    1.8527   -7.9184   -5.1155 H   0  0  0  0  0
    1.1478   -6.4953   -3.2347 H   0  0  0  0  0
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    4.6220    0.4240    3.3943 H   0  0  0  0  0
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    8.2321    2.2911    2.0079 H   0  0  0  0  0
    7.2533    2.5219   -0.2570 H   0  0  0  0  0
    4.9740    1.7295   -0.7146 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL79504

>  <PubChem CID>
471179

>  <Formula>
C29H32Cl2N2O3S2

>  <Molecular Weight>
591.606000

>  <IUPAC Name>
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CC(CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H32Cl2N2O3S2/c1-32(38(35,36)24-7-3-2-4-8-24)20-23(22-11-12-26(30)27(31)19-22)13-16-33-17-14-29(15-18-33)21-37(34)28-10-6-5-9-25(28)29/h2-12,19,23H,13-18,20-21H2,1H3/t23-,37?/m1/s1

>  <InChI Key>
AKMPPEHIIYDFBC-FIPDIQNESA-N

