
 CHEMBL1940359

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.3036   -1.2970    0.7988 C   0  0  0  0  0
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    4.9729    5.0123   -1.0570 H   0  0  0  0  0
    4.8183    6.3520   -5.3811 H   0  0  0  0  0
    4.6672    3.7356   -5.2144 H   0  0  0  0  0
    8.1945    1.0168   -3.9962 H   0  0  0  0  0
    9.5194    0.5708   -2.9301 H   0  0  0  0  0
   10.4161    1.5177   -5.0091 H   0  0  0  0  0
    9.4238    2.9814   -4.8297 H   0  0  0  0  0
   11.2915    4.1401   -1.7962 H   0  0  0  0  0
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   14.3090    5.4723   -6.6387 H   0  0  0  0  0
   14.6963    3.0378   -6.2076 H   0  0  0  0  0
   13.1355    1.8243   -4.6925 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940359

>  <PubChem CID>
57403428

>  <Formula>
C29H35ClN4O2S

>  <Molecular Weight>
539.135000

>  <IUPAC Name>
[4-(6-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <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(=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C29H35ClN4O2S/c1-20(21-6-9-24(36-2)10-7-21)31-23-8-11-25(26(18-23)22-12-17-37-19-22)29(35)34-15-13-33(14-16-34)28-5-3-4-27(30)32-28/h3-7,9-10,12,17,19-20,23,25-26,31H,8,11,13-16,18H2,1-2H3/t20-,23-,25+,26-/m1/s1

>  <InChI Key>
YJVVRQDSRBRSEW-AAVWJAMMSA-N

