
 CHEMBL1940370

 69 73  0  0  0  0  0  0  0  0999 V2000
    7.4545    4.9725   -7.6886 C   0  0  0  0  0
    7.1178    3.8441   -6.8902 O   0  0  0  0  0
    6.5032    4.1022   -5.6957 C   0  0  0  0  0
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    5.2517    4.3656   -3.1810 C   0  0  0  0  0
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    4.5881    4.5114   -1.8327 C   0  0  0  0  0
    5.5155    4.7110   -0.7180 N   0  0  0  0  0
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    7.1551    8.5791    0.4649 C   0  0  0  0  0
    7.0499    7.3363    1.3781 C   0  0  0  0  0
    7.1216    6.0094    0.5944 C   0  0  0  0  0
    7.9631    7.3675    2.5907 C   0  0  0  0  0
    7.5241    7.6505    3.8735 C   0  0  0  0  0
    8.7780    7.6318    5.0333 S   0  0  0  0  0
    9.9358    7.2202    3.8492 C   0  0  0  0  0
    9.3731    7.0965    2.5982 C   0  0  0  0  0
    8.5712    8.7307   -0.1081 C   0  0  0  0  0
    8.9241    8.0112   -1.0493 O   0  0  0  0  0
    9.4673    9.6026    0.4990 N   0  0  0  0  0
    9.0942   10.7523    1.3509 C   0  0  0  0  0
   10.1984   11.1504    2.3547 C   0  0  0  0  0
   11.5149   11.2819    1.6945 N   0  0  0  0  0
   11.8828   10.0466    0.9783 C   0  0  0  0  0
   10.8209    9.6819   -0.0731 C   0  0  0  0  0
   11.7616   12.5124    1.0824 C   0  0  0  0  0
   10.8623   13.5121    1.2376 N   0  0  0  0  0
   11.1310   14.7283    0.6961 C   0  0  0  0  0
   12.2716   15.0150   -0.0273 C   0  0  0  0  0
   13.1972   14.0018   -0.1945 C   0  0  0  0  0
   12.9452   12.7500    0.3755 C   0  0  0  0  0
   12.5435   16.5748   -0.6838 Cl  0  0  0  0  0
    7.9667    4.6084   -8.5841 H   0  0  0  0  0
    8.1428    5.6400   -7.1589 H   0  0  0  0  0
    6.5567    5.5084   -8.0144 H   0  0  0  0  0
    6.2284    6.2525   -5.8364 H   0  0  0  0  0
    5.1403    6.4682   -3.6834 H   0  0  0  0  0
    5.5238    2.2236   -3.0281 H   0  0  0  0  0
    6.6021    2.0027   -5.2350 H   0  0  0  0  0
    4.0275    3.5894   -1.6288 H   0  0  0  0  0
    3.8145    5.2865   -1.8647 H   0  0  0  0  0
    6.1972    3.9516   -0.7306 H   0  0  0  0  0
    6.9157    6.0344   -1.5431 H   0  0  0  0  0
    4.5983    7.1947    0.0965 H   0  0  0  0  0
    4.7180    7.2449   -1.6451 H   0  0  0  0  0
    6.5995    8.6832   -1.6576 H   0  0  0  0  0
    5.4173    9.3531   -0.5656 H   0  0  0  0  0
    6.8904    9.4600    1.0494 H   0  0  0  0  0
    6.0334    7.3669    1.8022 H   0  0  0  0  0
    8.1548    5.7776    0.3034 H   0  0  0  0  0
    6.8359    5.1979    1.2792 H   0  0  0  0  0
    6.5130    7.8686    4.1907 H   0  0  0  0  0
   10.9720    7.0851    4.1264 H   0  0  0  0  0
    9.9536    6.8360    1.7205 H   0  0  0  0  0
    8.1889   10.5483    1.9216 H   0  0  0  0  0
    8.8728   11.5819    0.6689 H   0  0  0  0  0
    9.9116   12.0498    2.9131 H   0  0  0  0  0
   10.2824   10.3567    3.1076 H   0  0  0  0  0
   12.8757   10.0913    0.5224 H   0  0  0  0  0
   11.9382    9.2365    1.7177 H   0  0  0  0  0
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   11.0972    8.7258   -0.5306 H   0  0  0  0  0
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   14.1186   14.1721   -0.7433 H   0  0  0  0  0
   13.7063   11.9850    0.2796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
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  4 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940370

>  <PubChem CID>
57391305

>  <Formula>
C28H33ClN4O2S

>  <Molecular Weight>
525.108000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CNC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN[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/C28H33ClN4O2S/c1-35-24-6-2-20(3-7-24)17-30-23-5-8-25(26(16-23)21-10-15-36-19-21)28(34)33-13-11-32(12-14-33)27-9-4-22(29)18-31-27/h2-4,6-7,9-10,15,18-19,23,25-26,30H,5,8,11-14,16-17H2,1H3/t23-,25+,26-/m1/s1

>  <InChI Key>
DTGHHSLSYKIYHB-DMTNHVFBSA-N

