
 CHEMBL3907266

 73 78  0  0  0  0  0  0  0  0999 V2000
    7.4118    5.9943   -3.5515 C   0  0  0  0  0
    8.8466    6.4006   -3.2196 C   0  0  0  0  0
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    1.6422   10.0920    5.2545 O   0  0  0  0  0
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  -10.1018    4.5310    6.5961 Cl  0  0  0  0  0
    8.8486    3.8012    0.6508 Br  0  0  0  0  0
    6.9927    6.7019   -4.2785 H   0  0  0  0  0
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    8.1831    8.6333   -0.8070 H   0  0  0  0  0
    6.1370    7.2860   -0.5927 H   0  0  0  0  0
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    5.4940    5.8245   -2.6357 H   0  0  0  0  0
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    3.1904    4.8370    1.0990 H   0  0  0  0  0
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    3.2941    4.0609    3.4317 H   0  0  0  0  0
    4.5430    4.7094    6.1445 H   0  0  0  0  0
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    3.6370    6.6388    7.4029 H   0  0  0  0  0
    5.1538    7.0023    6.5830 H   0  0  0  0  0
    3.7210    8.8901    6.2288 H   0  0  0  0  0
    3.4625    8.8377    3.7035 H   0  0  0  0  0
    5.0397    8.3435    4.3033 H   0  0  0  0  0
    2.7908    6.5020    3.3551 H   0  0  0  0  0
    4.3192    6.8796    2.5525 H   0  0  0  0  0
    1.5361    6.9884    5.8028 H   0  0  0  0  0
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   -7.4606    3.6054    6.0396 H   0  0  0  0  0
   -5.3830    4.8153    5.5817 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3907266

>  <PubChem CID>
134133034

>  <Formula>
C32H33BrClN3O2S

>  <Molecular Weight>
639.049000

>  <IUPAC Name>
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-(4-chlorophenyl)-1-benzothiophene-2-carboxamide

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCCC1OC2=C(C=C(C=C2)CN3CCC(CC3)NC(=O)C4=CC5=C(S4)C=C(C=C5)C6=CC=C(C=C6)Cl)Br

>  <Isomeric SMILES>
C1CNCCC1OC2=C(C=C(C=C2)CN3CCC(CC3)NC(=O)C4=CC5=C(S4)C=C(C=C5)C6=CC=C(C=C6)Cl)Br

>  <InChI Std. ID>
InChI=1S/C32H33BrClN3O2S/c33-28-17-21(1-8-29(28)39-27-9-13-35-14-10-27)20-37-15-11-26(12-16-37)36-32(38)31-19-24-3-2-23(18-30(24)40-31)22-4-6-25(34)7-5-22/h1-8,17-19,26-27,35H,9-16,20H2,(H,36,38)

>  <InChI Key>
BUGZWWDPINWYEU-UHFFFAOYSA-N

