
 CHEMBL2346785

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.8079    1.9632   -1.4121 C   0  0  0  0  0
    1.7347    1.2551   -2.2335 O   0  0  0  0  0
    1.2479    0.8981   -3.4461 C   0  0  0  0  0
    0.1196    1.1057   -3.8636 O   0  0  0  0  0
    2.3244    0.2829   -4.2654 C   0  0  0  0  0
    3.4384   -0.3427   -3.6843 C   0  0  0  0  0
    4.4464   -0.8751   -4.4901 C   0  0  0  0  0
    4.3219   -0.7797   -5.8853 C   0  0  0  0  0
    3.2085   -0.1736   -6.4672 C   0  0  0  0  0
    2.2067    0.3553   -5.6589 C   0  0  0  0  0
    5.6136   -1.4998   -4.0006 N   0  0  0  0  0
    5.9965   -1.6869   -2.6898 C   0  0  0  0  0
    5.3287   -1.3449   -1.7174 O   0  0  0  0  0
    7.2493   -2.2890   -2.5255 N   0  0  0  0  0
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   11.7569   -0.8178   -6.2313 C   0  0  0  0  0
   10.6354   -3.4329   -5.2861 C   0  0  0  0  0
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   12.2146   -5.7459   -5.0053 C   0  0  0  0  0
   11.5879   -5.4734   -6.2176 C   0  0  0  0  0
   10.8066   -4.3255   -6.3585 C   0  0  0  0  0
    1.3634    2.4038   -0.5784 H   0  0  0  0  0
    0.0620    1.2711   -1.0090 H   0  0  0  0  0
    0.3241    2.7752   -1.9646 H   0  0  0  0  0
    3.4975   -0.3998   -2.6018 H   0  0  0  0  0
    5.0928   -1.1801   -6.5402 H   0  0  0  0  0
    3.1253   -0.1060   -7.5494 H   0  0  0  0  0
    1.3413    0.8342   -6.1123 H   0  0  0  0  0
    6.2654   -1.7898   -4.7056 H   0  0  0  0  0
    7.4710   -1.4545   -0.6302 H   0  0  0  0  0
    8.8844   -2.3203   -1.2178 H   0  0  0  0  0
    7.6084   -4.4950   -1.0024 H   0  0  0  0  0
    6.2348   -3.6221   -0.3636 H   0  0  0  0  0
    9.0370   -3.7818    0.8697 H   0  0  0  0  0
    7.9190   -1.6045    1.4755 H   0  0  0  0  0
    8.2434   -2.6516    2.8347 H   0  0  0  0  0
    5.9988   -1.6815    3.0334 H   0  0  0  0  0
    5.5293   -2.3198    1.4636 H   0  0  0  0  0
    6.2521   -3.9183    3.9664 H   0  0  0  0  0
    4.6619   -3.7911    3.2219 H   0  0  0  0  0
    5.8396   -5.9499    2.7041 H   0  0  0  0  0
    5.3871   -5.0481    1.2669 H   0  0  0  0  0
    8.1504   -5.2232    2.5524 H   0  0  0  0  0
    7.6746   -5.9029    1.0049 H   0  0  0  0  0
    7.4658   -3.2730   -4.3659 H   0  0  0  0  0
    8.6830   -3.6535   -3.1722 H   0  0  0  0  0
    9.7255   -1.3930   -3.4385 H   0  0  0  0  0
    8.3925   -0.8631   -4.4221 H   0  0  0  0  0
    8.9259   -2.5696   -6.1455 H   0  0  0  0  0
    8.4638   -0.2576   -6.8897 H   0  0  0  0  0
    9.4272    1.6480   -8.1098 H   0  0  0  0  0
   11.8831    1.9869   -8.1623 H   0  0  0  0  0
   13.3731    0.4118   -6.9596 H   0  0  0  0  0
   12.4416   -1.4872   -5.7181 H   0  0  0  0  0
   11.2429   -3.0252   -3.2369 H   0  0  0  0  0
   12.5797   -5.0644   -2.9978 H   0  0  0  0  0
   12.8127   -6.6458   -4.8917 H   0  0  0  0  0
   11.7040   -6.1568   -7.0551 H   0  0  0  0  0
   10.3274   -4.1304   -7.3163 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
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
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 37 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2346785

>  <PubChem CID>
25175312

>  <Formula>
C32H38N2O3

>  <Molecular Weight>
498.667000

>  <IUPAC Name>
methyl 3-[[2-cyclohexylethyl(3,3-diphenylpropyl)carbamoyl]amino]benzoate

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC(=O)C1=CC(=CC=C1)NC(=O)N(CCC2CCCCC2)CCC(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
COC(=O)C1=CC(=CC=C1)NC(=O)N(CCC2CCCCC2)CCC(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C32H38N2O3/c1-37-31(35)28-18-11-19-29(24-28)33-32(36)34(22-20-25-12-5-2-6-13-25)23-21-30(26-14-7-3-8-15-26)27-16-9-4-10-17-27/h3-4,7-11,14-19,24-25,30H,2,5-6,12-13,20-23H2,1H3,(H,33,36)

>  <InChI Key>
BOMBPAKGWZYNAC-UHFFFAOYSA-N

