
 CHEMBL1940540

 79 85  0  0  0  0  0  0  0  0999 V2000
   11.6052    3.9279   -6.6362 C   0  0  0  0  0
   10.5372    3.6362   -5.7394 O   0  0  0  0  0
   10.1320    4.7038   -4.9877 C   0  0  0  0  0
   10.9904    5.6204   -4.3921 C   0  0  0  0  0
   10.4665    6.6689   -3.6222 C   0  0  0  0  0
    9.0791    6.8537   -3.4265 C   0  0  0  0  0
    8.2505    5.8927   -4.0413 C   0  0  0  0  0
    8.7630    4.8237   -4.7852 C   0  0  0  0  0
    8.5074    8.1021   -2.5982 C   0  0  0  0  0
    9.0378    9.5160   -3.0764 C   0  0  0  0  0
    7.7656    9.5983   -3.9460 C   0  0  0  0  0
    7.0923    8.7017   -2.8860 C   0  0  0  0  0
    8.7878    8.0051   -1.1449 N   0  0  0  0  0
    7.7458    7.3420   -0.3294 C   0  0  0  0  0
    7.5547    5.8547   -0.6205 C   0  0  0  0  0
    8.8248    5.0541   -0.3521 C   0  0  0  0  0
    9.2896    5.1772    1.1086 C   0  0  0  0  0
    9.3216    6.6495    1.6028 C   0  0  0  0  0
    8.0918    7.4753    1.1709 C   0  0  0  0  0
    9.6664    6.7733    3.0885 C   0  0  0  0  0
    8.9551    7.4871    4.0390 C   0  0  0  0  0
    9.6314    7.3960    5.6067 S   0  0  0  0  0
   10.8967    6.3937    5.0572 C   0  0  0  0  0
   10.8107    6.1512    3.7044 C   0  0  0  0  0
    8.4596    4.2047    1.9579 C   0  0  0  0  0
    7.4837    4.5950    2.6022 O   0  0  0  0  0
    8.8159    2.8582    1.9107 N   0  0  0  0  0
    9.8692    2.2629    1.0711 C   0  0  0  0  0
   10.7794    1.3518    1.9121 C   0  0  0  0  0
    9.9871    0.2788    2.5471 N   0  0  0  0  0
    8.8751    0.8144    3.3684 C   0  0  0  0  0
    8.0076    1.8568    2.6265 C   0  0  0  0  0
    9.7188   -0.8014    1.7517 C   0  0  0  0  0
    8.5240   -1.1458    1.3312 N   0  0  0  0  0
    8.6059   -2.2216    0.4587 C   0  0  0  0  0
    7.5315   -2.8104   -0.2398 C   0  0  0  0  0
    7.7662   -3.8857   -1.1055 C   0  0  0  0  0
    9.0524   -4.3869   -1.2759 C   0  0  0  0  0
   10.1326   -3.8258   -0.5903 C   0  0  0  0  0
    9.8856   -2.7395    0.2657 C   0  0  0  0  0
   10.9961   -1.8369    1.2091 S   0  0  0  0  0
   11.6707    3.1044   -7.3542 H   0  0  0  0  0
   12.5604    3.9840   -6.1057 H   0  0  0  0  0
   11.4159    4.8482   -7.2004 H   0  0  0  0  0
   12.0669    5.5349   -4.4946 H   0  0  0  0  0
   11.1581    7.3720   -3.1602 H   0  0  0  0  0
    7.1708    5.9662   -3.9329 H   0  0  0  0  0
    8.0850    4.0958   -5.2228 H   0  0  0  0  0
    9.0811   10.3060   -2.3154 H   0  0  0  0  0
    9.9774    9.5353   -3.6362 H   0  0  0  0  0
    7.3364   10.5951   -4.0715 H   0  0  0  0  0
    7.8651    9.1291   -4.9319 H   0  0  0  0  0
    6.6423    9.2990   -2.0827 H   0  0  0  0  0
    6.3296    8.0195   -3.2692 H   0  0  0  0  0
    9.0025    8.9039   -0.7139 H   0  0  0  0  0
    6.7878    7.8542   -0.4665 H   0  0  0  0  0
    7.2087    5.6951   -1.6412 H   0  0  0  0  0
    6.7432    5.4686    0.0108 H   0  0  0  0  0
    8.6292    4.0117   -0.6256 H   0  0  0  0  0
    9.6357    5.3923   -1.0045 H   0  0  0  0  0
   10.3305    4.8447    1.1728 H   0  0  0  0  0
   10.1788    7.1138    1.0891 H   0  0  0  0  0
    7.2149    7.1659    1.7552 H   0  0  0  0  0
    8.2516    8.5348    1.4148 H   0  0  0  0  0
    8.0512    8.0638    3.9007 H   0  0  0  0  0
   11.6435    6.0323    5.7503 H   0  0  0  0  0
   11.5320    5.5374    3.1796 H   0  0  0  0  0
   10.4842    3.0053    0.5662 H   0  0  0  0  0
    9.3609    1.6884    0.2865 H   0  0  0  0  0
   11.2608    1.9432    2.7010 H   0  0  0  0  0
   11.5861    0.9565    1.2846 H   0  0  0  0  0
    8.2472    0.0052    3.7615 H   0  0  0  0  0
    9.3271    1.3016    4.2422 H   0  0  0  0  0
    7.3810    1.3619    1.8758 H   0  0  0  0  0
    7.3365    2.3404    3.3440 H   0  0  0  0  0
    6.5288   -2.4165   -0.1079 H   0  0  0  0  0
    6.9355   -4.3300   -1.6487 H   0  0  0  0  0
    9.2226   -5.2232   -1.9510 H   0  0  0  0  0
   11.1381   -4.2137   -0.7247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  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 45  1  0  0  0
  5  6  2  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
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 11 12  1  0  0  0
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 14 19  1  0  0  0
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 17 25  1  0  0  0
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 18 20  1  0  0  0
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 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
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 40 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940540

>  <PubChem CID>
57396582

>  <Formula>
C33H38N4O2S2

>  <Molecular Weight>
586.813000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=CC=CC=C7S6

>  <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=C7S6

>  <InChI Std. ID>
InChI=1S/C33H38N4O2S2/c1-39-26-10-7-24(8-11-26)33(14-4-15-33)35-25-9-12-27(28(21-25)23-13-20-40-22-23)31(38)36-16-18-37(19-17-36)32-34-29-5-2-3-6-30(29)41-32/h2-3,5-8,10-11,13,20,22,25,27-28,35H,4,9,12,14-19,21H2,1H3/t25-,27+,28-/m1/s1

>  <InChI Key>
VSENKZAZCHPZLF-FPNNDXFKSA-N

