
 CHEMBL1940369

 76 81  0  0  0  0  0  0  0  0999 V2000
    6.3682    0.2433   -0.1482 C   0  0  0  0  0
    6.4836    1.7645   -0.3375 C   0  0  0  0  0
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    8.9872    1.5734    0.2613 C   0  0  0  0  0
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    0.3041    9.8976   -6.5009 C   0  0  0  0  0
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    6.9514    4.2701    0.6151 H   0  0  0  0  0
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    9.0237    0.5561   -0.1205 H   0  0  0  0  0
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   11.7930    2.5333    3.2090 H   0  0  0  0  0
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    3.7261    2.0936   -0.6868 H   0  0  0  0  0
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    4.2606    1.6258   -4.3859 H   0  0  0  0  0
    6.0038    1.7493   -4.3331 H   0  0  0  0  0
    5.3399    2.1107   -6.6581 H   0  0  0  0  0
    4.7415    6.3593   -8.0924 H   0  0  0  0  0
    4.7022    6.2622   -5.4813 H   0  0  0  0  0
    0.0517    4.0970   -5.0101 H   0  0  0  0  0
    0.7467    5.4509   -5.9058 H   0  0  0  0  0
   -1.5893    5.9772   -5.2571 H   0  0  0  0  0
   -1.2506    5.5848   -3.5806 H   0  0  0  0  0
    0.9803    8.4562   -2.9356 H   0  0  0  0  0
    0.2624    7.0179   -2.2343 H   0  0  0  0  0
    2.4186    7.0539   -4.4232 H   0  0  0  0  0
    2.5753    6.5547   -2.7300 H   0  0  0  0  0
    1.9570   11.2463   -6.8484 H   0  0  0  0  0
    0.8106   12.4038   -8.7405 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940369

>  <PubChem CID>
57393081

>  <Formula>
C31H37N5O2S

>  <Molecular Weight>
543.730000

>  <IUPAC Name>
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OC)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC6=CC=CC=C6N5

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)OC)N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC6=CC=CC=C6N5

>  <InChI Std. ID>
InChI=1S/C31H37N5O2S/c1-21(22-7-10-25(38-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-39-20-23)30(37)35-14-16-36(17-15-35)31-33-28-5-3-4-6-29(28)34-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3,(H,33,34)/t21-,24-,26+,27-/m1/s1

>  <InChI Key>
APRPXBJRNYTSIL-UFLJZRJVSA-N

