
 CHEMBL1940539

 80 86  0  0  0  0  0  0  0  0999 V2000
    5.6440   -1.1117    1.3596 C   0  0  0  0  0
    5.5850   -0.5789    0.0413 O   0  0  0  0  0
    5.0293    0.6646   -0.0773 C   0  0  0  0  0
    4.9166    1.6043    0.9410 C   0  0  0  0  0
    4.3205    2.8456    0.6837 C   0  0  0  0  0
    3.8141    3.1976   -0.5859 C   0  0  0  0  0
    3.9720    2.2317   -1.5974 C   0  0  0  0  0
    4.5725    0.9917   -1.3515 C   0  0  0  0  0
    3.0967    4.5897   -0.8317 C   0  0  0  0  0
    2.0630    4.7880   -1.9823 C   0  0  0  0  0
    1.1431    5.5561   -1.0173 C   0  0  0  0  0
    1.9045    4.9075    0.1476 C   0  0  0  0  0
    4.0079    5.7545   -0.7506 N   0  0  0  0  0
    5.2485    5.6730   -1.5439 C   0  0  0  0  0
    5.1028    6.0893   -3.0101 C   0  0  0  0  0
    4.6652    7.5443   -3.1828 C   0  0  0  0  0
    5.5074    8.5807   -2.4004 C   0  0  0  0  0
    5.9387    8.0895   -0.9903 C   0  0  0  0  0
    6.3038    6.5956   -0.9120 C   0  0  0  0  0
    6.9902    8.9246   -0.2797 C   0  0  0  0  0
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    8.1512   10.4053    1.4963 S   0  0  0  0  0
    9.0766    9.9084    0.1524 C   0  0  0  0  0
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    6.1510   11.4800   -2.6541 C   0  0  0  0  0
    8.4208   13.6385   -2.4354 C   0  0  0  0  0
    8.2591   13.3164   -1.1731 N   0  0  0  0  0
    9.2283   14.0047   -0.4853 C   0  0  0  0  0
    9.5210   14.0180    0.8863 C   0  0  0  0  0
   10.5527   14.8448    1.3480 C   0  0  0  0  0
   11.2704   15.6521    0.4627 C   0  0  0  0  0
   10.9969   15.6495   -0.9109 C   0  0  0  0  0
    9.9756   14.8010   -1.3451 C   0  0  0  0  0
    9.4476   14.5351   -2.5822 N   0  0  0  0  0
    5.9833   -2.1492    1.2845 H   0  0  0  0  0
    4.6541   -1.1170    1.8285 H   0  0  0  0  0
    6.3696   -0.5704    1.9748 H   0  0  0  0  0
    5.2898    1.4141    1.9411 H   0  0  0  0  0
    4.2457    3.5700    1.4943 H   0  0  0  0  0
    3.6177    2.4460   -2.6033 H   0  0  0  0  0
    4.6706    0.2718   -2.1601 H   0  0  0  0  0
    1.6046    3.8547   -2.3336 H   0  0  0  0  0
    2.3604    5.3587   -2.8636 H   0  0  0  0  0
    1.2510    6.6450   -1.0683 H   0  0  0  0  0
    0.0804    5.3065   -1.0820 H   0  0  0  0  0
    2.1106    5.5630    1.0003 H   0  0  0  0  0
    1.3962    4.0124    0.5306 H   0  0  0  0  0
    3.5516    6.6522   -0.8860 H   0  0  0  0  0
    5.6680    4.6630   -1.5070 H   0  0  0  0  0
    4.4083    5.4247   -3.5330 H   0  0  0  0  0
    6.0686    5.9474   -3.5124 H   0  0  0  0  0
    4.6628    7.7864   -4.2532 H   0  0  0  0  0
    3.6208    7.6342   -2.8588 H   0  0  0  0  0
    4.8190    9.4102   -2.2374 H   0  0  0  0  0
    5.0307    8.2009   -0.3777 H   0  0  0  0  0
    7.2691    6.4234   -1.4078 H   0  0  0  0  0
    6.4561    6.3088    0.1384 H   0  0  0  0  0
    5.8556    9.6227    1.4918 H   0  0  0  0  0
   10.1041   10.2280    0.0468 H   0  0  0  0  0
    8.7990    8.6375   -1.5708 H   0  0  0  0  0
    8.4825   10.1979   -4.7709 H   0  0  0  0  0
    8.8901   10.7237   -3.1389 H   0  0  0  0  0
    9.3109   12.5840   -4.6791 H   0  0  0  0  0
    7.7236   12.4084   -5.4103 H   0  0  0  0  0
    5.8238   13.6252   -2.4994 H   0  0  0  0  0
    5.6941   12.9900   -4.1293 H   0  0  0  0  0
    6.5370   11.4210   -1.6336 H   0  0  0  0  0
    5.0837   11.2528   -2.6213 H   0  0  0  0  0
    8.9510   13.4031    1.5724 H   0  0  0  0  0
   10.7883   14.8616    2.4100 H   0  0  0  0  0
   12.0561   16.2976    0.8494 H   0  0  0  0  0
   11.5521   16.2803   -1.5962 H   0  0  0  0  0
    9.7046   14.9681   -3.4539 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940539

>  <PubChem CID>
57393090

>  <Formula>
C33H39N5O2S

>  <Molecular Weight>
569.768000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=CC=CC=C7N6

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CCC2)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=CC=CC=C7N6

>  <InChI Std. ID>
InChI=1S/C33H39N5O2S/c1-40-26-10-7-24(8-11-26)33(14-4-15-33)36-25-9-12-27(28(21-25)23-13-20-41-22-23)31(39)37-16-18-38(19-17-37)32-34-29-5-2-3-6-30(29)35-32/h2-3,5-8,10-11,13,20,22,25,27-28,36H,4,9,12,14-19,21H2,1H3,(H,34,35)/t25-,27+,28-/m1/s1

>  <InChI Key>
ZOPRMPCWLQFXSO-FPNNDXFKSA-N

