
 CHEMBL1940538

 79 84  0  0  0  0  0  0  0  0999 V2000
    0.3630    0.1498   -1.2088 C   0  0  0  0  0
    1.4304    1.0448   -0.5240 C   0  0  0  0  0
    1.2028    2.4641   -1.0968 C   0  0  0  0  0
    1.2018    0.9294    0.9909 C   0  0  0  0  0
    1.5571   -0.2527    1.6713 C   0  0  0  0  0
    1.3748   -0.3918    3.0520 C   0  0  0  0  0
    0.8099    0.6442    3.7890 C   0  0  0  0  0
    0.4197    1.8084    3.1285 C   0  0  0  0  0
    0.6117    1.9520    1.7494 C   0  0  0  0  0
    0.5816    0.6438    5.1371 O   0  0  0  0  0
    1.0587   -0.4814    5.8638 C   0  0  0  0  0
    2.7358    0.4916   -0.9619 N   0  0  0  0  0
    3.9791    0.9485   -0.3208 C   0  0  0  0  0
    5.1145   -0.0229   -0.7101 C   0  0  0  0  0
    5.6054    0.1182   -2.1591 C   0  0  0  0  0
    5.8857    1.5670   -2.6271 C   0  0  0  0  0
    4.7523    2.5151   -2.1691 C   0  0  0  0  0
    4.4386    2.3653   -0.6729 C   0  0  0  0  0
    4.8915    3.9704   -2.5608 C   0  0  0  0  0
    5.7352    4.8944   -1.9701 C   0  0  0  0  0
    5.5931    6.4583   -2.6435 S   0  0  0  0  0
    4.3545    5.9472   -3.7011 C   0  0  0  0  0
    4.0799    4.6054   -3.5625 C   0  0  0  0  0
    7.2798    2.0267   -2.1595 C   0  0  0  0  0
    7.6136    1.8682   -0.9817 O   0  0  0  0  0
    8.1326    2.6718   -3.0604 N   0  0  0  0  0
    9.1930    3.4941   -2.4545 C   0  0  0  0  0
   10.3258    3.9241   -3.4035 C   0  0  0  0  0
    9.7785    4.4426   -4.6682 N   0  0  0  0  0
    8.9275    3.4417   -5.3372 C   0  0  0  0  0
    7.7520    3.0394   -4.4344 C   0  0  0  0  0
   10.5976    5.1410   -5.5049 C   0  0  0  0  0
   10.7005    5.0254   -6.8093 N   0  0  0  0  0
   11.6221    5.9690   -7.1969 C   0  0  0  0  0
   12.1151    6.2654   -8.4752 C   0  0  0  0  0
   13.0677    7.2863   -8.6052 C   0  0  0  0  0
   13.5105    7.9965   -7.4872 C   0  0  0  0  0
   13.0212    7.7192   -6.2052 C   0  0  0  0  0
   12.0786    6.6939   -6.1057 C   0  0  0  0  0
   11.3906    6.1611   -5.0452 N   0  0  0  0  0
    0.4640   -0.9058   -0.9297 H   0  0  0  0  0
    0.4323    0.2085   -2.3025 H   0  0  0  0  0
   -0.6522    0.4606   -0.9296 H   0  0  0  0  0
    1.5102    2.5292   -2.1469 H   0  0  0  0  0
    1.7304    3.2412   -0.5401 H   0  0  0  0  0
    0.1404    2.7384   -1.0684 H   0  0  0  0  0
    2.0062   -1.0769    1.1184 H   0  0  0  0  0
    1.6881   -1.3219    3.5133 H   0  0  0  0  0
   -0.0357    2.6183    3.6933 H   0  0  0  0  0
    0.2844    2.8814    1.2921 H   0  0  0  0  0
    0.8471   -0.3091    6.9235 H   0  0  0  0  0
    2.1428   -0.5934    5.7553 H   0  0  0  0  0
    0.5343   -1.3943    5.5634 H   0  0  0  0  0
    2.8012    0.5210   -1.9752 H   0  0  0  0  0
    3.8769    0.8844    0.7672 H   0  0  0  0  0
    4.7985   -1.0604   -0.5373 H   0  0  0  0  0
    5.9604    0.1396   -0.0306 H   0  0  0  0  0
    6.5031   -0.4994   -2.2901 H   0  0  0  0  0
    4.8431   -0.3130   -2.8211 H   0  0  0  0  0
    5.8667    1.5252   -3.7168 H   0  0  0  0  0
    3.8620    2.1731   -2.7155 H   0  0  0  0  0
    5.3314    2.6024   -0.0793 H   0  0  0  0  0
    3.7056    3.1053   -0.3493 H   0  0  0  0  0
    6.4403    4.7250   -1.1670 H   0  0  0  0  0
    3.8820    6.6540   -4.3693 H   0  0  0  0  0
    3.3128    4.1029   -4.1401 H   0  0  0  0  0
    9.6286    2.9688   -1.5969 H   0  0  0  0  0
    8.7023    4.3928   -2.0624 H   0  0  0  0  0
   10.9302    4.6781   -2.8858 H   0  0  0  0  0
   10.9782    3.0667   -3.6119 H   0  0  0  0  0
    8.5100    3.8319   -6.2742 H   0  0  0  0  0
    9.5269    2.5543   -5.5821 H   0  0  0  0  0
    7.0497    3.8738   -4.3688 H   0  0  0  0  0
    7.2428    2.2006   -4.9136 H   0  0  0  0  0
   11.7633    5.7116   -9.3369 H   0  0  0  0  0
   13.4620    7.5244   -9.5901 H   0  0  0  0  0
   14.2514    8.7843   -7.6165 H   0  0  0  0  0
   13.3628    8.2755   -5.3390 H   0  0  0  0  0
   11.4262    6.4847   -4.0927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  2 12  1  0  0  0
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  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
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 40 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940538

>  <PubChem CID>
56934549

>  <Formula>
C32H39N5O2S

>  <Molecular Weight>
557.757000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C1=CC=C(C=C1)OC)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC6=CC=CC=C6N5

>  <Isomeric SMILES>
CC(C)(C1=CC=C(C=C1)OC)N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC6=CC=CC=C6N5

>  <InChI Std. ID>
InChI=1S/C32H39N5O2S/c1-32(2,23-8-11-25(39-3)12-9-23)35-24-10-13-26(27(20-24)22-14-19-40-21-22)30(38)36-15-17-37(18-16-36)31-33-28-6-4-5-7-29(28)34-31/h4-9,11-12,14,19,21,24,26-27,35H,10,13,15-18,20H2,1-3H3,(H,33,34)/t24-,26+,27-/m1/s1

>  <InChI Key>
QKADSHKUXVGWTL-FXVJXKIMSA-N

