
 CHEMBL1940363

 73 77  0  0  0  0  0  0  0  0999 V2000
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    8.0032    1.6642    1.6066 H   0  0  0  0  0
   13.4319    3.0700   -1.4824 H   0  0  0  0  0
   12.1409    3.8287   -2.4213 H   0  0  0  0  0
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    3.9085    4.7739   -1.4026 H   0  0  0  0  0
    1.9362    2.5434   -2.0471 H   0  0  0  0  0
    3.3531    2.9747   -2.9745 H   0  0  0  0  0
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    1.9846    8.1887   -4.1886 H   0  0  0  0  0
    3.6613    6.9533   -2.5890 H   0  0  0  0  0
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   -2.1002    4.9244    3.2169 H   0  0  0  0  0
   -0.5181    4.1102    3.1327 H   0  0  0  0  0
    1.0303    7.7206    2.8630 H   0  0  0  0  0
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   -1.8566    5.0061    5.3356 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940363

>  <PubChem CID>
57391303

>  <Formula>
C30H35N5O2S

>  <Molecular Weight>
529.703000

>  <IUPAC Name>
6-[4-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexanecarbonyl]piperazin-1-yl]pyridine-3-carbonitrile

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OC)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)C#N

>  <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=NC=C(C=C5)C#N

>  <InChI Std. ID>
InChI=1S/C30H35N5O2S/c1-21(23-4-7-26(37-2)8-5-23)33-25-6-9-27(28(17-25)24-11-16-38-20-24)30(36)35-14-12-34(13-15-35)29-10-3-22(18-31)19-32-29/h3-5,7-8,10-11,16,19-21,25,27-28,33H,6,9,12-15,17H2,1-2H3/t21-,25-,27+,28-/m1/s1

>  <InChI Key>
CBIXQSLRCZFAHJ-WPFDQAMCSA-N

