
 CHEMBL1940533

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.3455   -0.9810   -2.4929 C   0  0  0  0  0
    2.4434   -0.9978   -1.3898 C   0  0  0  0  0
    1.6699   -0.9887   -0.0494 C   0  0  0  0  0
    3.3338   -2.2340   -1.6001 C   0  0  0  0  0
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    4.8239   -3.5301   -3.0532 C   0  0  0  0  0
    3.9160   -2.4848   -2.8603 C   0  0  0  0  0
    6.3296   -5.5977   -2.2008 Cl  0  0  0  0  0
    3.2010    0.2693   -1.5690 N   0  0  0  0  0
    4.2371    0.6266   -0.5771 C   0  0  0  0  0
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    6.2298    0.1333   -2.0851 C   0  0  0  0  0
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    4.8289    4.7570   -3.2283 C   0  0  0  0  0
    5.1882    6.4210   -3.0689 S   0  0  0  0  0
    6.0935    6.1441   -1.6485 C   0  0  0  0  0
    6.1076    4.8126   -1.2990 C   0  0  0  0  0
    7.7324    2.1291   -1.8687 C   0  0  0  0  0
    8.0353    1.8599   -0.7046 O   0  0  0  0  0
    8.5557    2.9130   -2.6662 N   0  0  0  0  0
    8.3295    3.2794   -4.0694 C   0  0  0  0  0
    8.7468    4.7289   -4.3863 C   0  0  0  0  0
   10.1124    5.0288   -3.9043 N   0  0  0  0  0
   10.2979    4.6865   -2.4701 C   0  0  0  0  0
    9.9058    3.2289   -2.1875 C   0  0  0  0  0
   10.5125    6.3572   -4.1786 C   0  0  0  0  0
   11.0118    7.1211   -3.1795 N   0  0  0  0  0
   11.3808    8.3971   -3.4544 C   0  0  0  0  0
   11.2823    8.9740   -4.7051 C   0  0  0  0  0
   10.7965    8.1939   -5.7396 C   0  0  0  0  0
   10.4225    6.8732   -5.4762 C   0  0  0  0  0
   11.7542   10.6001   -4.9737 Cl  0  0  0  0  0
    1.7566   -0.8264   -3.4973 H   0  0  0  0  0
    0.6220   -0.1723   -2.3270 H   0  0  0  0  0
    0.7866   -1.9245   -2.5096 H   0  0  0  0  0
    1.0270   -0.1036    0.0321 H   0  0  0  0  0
    2.3279   -0.9907    0.8244 H   0  0  0  0  0
    1.0190   -1.8682    0.0326 H   0  0  0  0  0
    3.2726   -2.9667    0.4525 H   0  0  0  0  0
    4.8632   -4.7790    0.1044 H   0  0  0  0  0
    5.2780   -3.6752   -4.0293 H   0  0  0  0  0
    3.7096   -1.8248   -3.7004 H   0  0  0  0  0
    2.5143    1.0249   -1.5897 H   0  0  0  0  0
    3.8576    0.4800    0.4391 H   0  0  0  0  0
    5.4792   -1.1744   -0.5476 H   0  0  0  0  0
    6.2532    0.2393    0.0666 H   0  0  0  0  0
    7.1947   -0.3884   -2.1135 H   0  0  0  0  0
    5.6164   -0.3309   -2.8638 H   0  0  0  0  0
    6.5035    1.6045   -3.5429 H   0  0  0  0  0
    4.4162    2.2245   -2.8389 H   0  0  0  0  0
    5.2296    2.4279    0.0913 H   0  0  0  0  0
    3.6350    2.7168   -0.5682 H   0  0  0  0  0
    4.2146    4.4243   -4.0540 H   0  0  0  0  0
    6.5690    6.9669   -1.1320 H   0  0  0  0  0
    6.6257    4.4459   -0.4188 H   0  0  0  0  0
    7.2850    3.1684   -4.3594 H   0  0  0  0  0
    8.9170    2.5784   -4.6749 H   0  0  0  0  0
    8.6671    4.8511   -5.4718 H   0  0  0  0  0
    8.0377    5.4191   -3.9177 H   0  0  0  0  0
   11.3483    4.8126   -2.1792 H   0  0  0  0  0
    9.6770    5.3406   -1.8427 H   0  0  0  0  0
   10.5911    2.5487   -2.7089 H   0  0  0  0  0
   10.0044    3.0301   -1.1157 H   0  0  0  0  0
   11.7678    8.9517   -2.6047 H   0  0  0  0  0
   10.7105    8.5924   -6.7459 H   0  0  0  0  0
   10.0769    6.2565   -6.2979 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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  4  5  2  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
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 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940533

>  <PubChem CID>
57394817

>  <Formula>
C29H34Cl2N4OS

>  <Molecular Weight>
557.578000

>  <IUPAC Name>
[(1S,2S,4R)-4-[2-(4-chlorophenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]-[4-(5-chloropyridin-2-yl)piperazin-1-yl]methanone

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C29H34Cl2N4OS/c1-29(2,21-3-5-22(30)6-4-21)33-24-8-9-25(26(17-24)20-11-16-37-19-20)28(36)35-14-12-34(13-15-35)27-10-7-23(31)18-32-27/h3-7,10-11,16,18-19,24-26,33H,8-9,12-15,17H2,1-2H3/t24-,25+,26-/m1/s1

>  <InChI Key>
PSZLKYAYRISROI-UODIDJSMSA-N

