
 CHEMBL87184

 68 73  0  0  0  0  0  0  0  0999 V2000
    1.7040   -0.1067    1.4158 C   0  0  0  0  0
    2.6566    0.3337    0.3145 C   0  0  0  0  0
    3.4726    1.5520    0.7406 C   0  0  0  0  0
    4.3945    2.0391   -0.3781 C   0  0  0  0  0
    5.1256    3.2666    0.0842 C   0  0  0  0  0
    4.6453    4.4659   -0.0890 N   0  0  0  0  0
    5.5664    5.2823    0.5278 N   0  0  0  0  0
    6.5895    4.5177    1.0805 C   0  0  0  0  0
    7.5658    4.9161    1.6939 O   0  0  0  0  0
    6.2818    3.2157    0.7702 N   0  0  0  0  0
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    9.7746    1.4728   -2.4746 C   0  0  0  0  0
    9.0152    0.4229   -1.9341 C   0  0  0  0  0
    8.1812    0.6219   -0.8229 C   0  0  0  0  0
   10.6411    1.3040   -3.6654 C   0  0  0  0  0
   11.9937    1.7102   -3.5555 C   0  0  0  0  0
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   12.4609    1.1003   -5.8352 C   0  0  0  0  0
   11.1402    0.6765   -5.9731 C   0  0  0  0  0
   10.2149    0.7755   -4.9088 C   0  0  0  0  0
    8.8478    0.3356   -5.1771 C   0  0  0  0  0
    8.5415   -0.6934   -5.9930 N   0  0  0  0  0
    7.2047   -0.6686   -5.9159 N   0  0  0  0  0
    6.6771    0.2771   -5.1355 N   0  0  0  0  0
    7.7235    0.9423   -4.6663 N   0  0  0  0  0
    5.5721    6.7197    0.3750 C   0  0  0  0  0
    6.0563    7.1531   -0.9980 C   0  0  0  0  0
    5.0926    7.2287   -2.0232 C   0  0  0  0  0
    5.4462    7.5962   -3.3161 C   0  0  0  0  0
    6.7735    7.8856   -3.6119 C   0  0  0  0  0
    7.7652    7.8064   -2.6244 C   0  0  0  0  0
    9.1004    8.0899   -2.9583 C   0  0  0  0  0
   10.1124    8.0127   -2.0048 C   0  0  0  0  0
    9.7995    7.6528   -0.7026 C   0  0  0  0  0
    8.4750    7.3723   -0.3543 C   0  0  0  0  0
    7.4217    7.4363   -1.2966 C   0  0  0  0  0
    1.1328   -0.9838    1.0962 H   0  0  0  0  0
    0.9933    0.6895    1.6607 H   0  0  0  0  0
    2.2508   -0.3701    2.3269 H   0  0  0  0  0
    2.0781    0.5677   -0.5866 H   0  0  0  0  0
    3.3287   -0.4952    0.0647 H   0  0  0  0  0
    4.0639    1.3073    1.6318 H   0  0  0  0  0
    2.7938    2.3634    1.0339 H   0  0  0  0  0
    3.8104    2.2949   -1.2693 H   0  0  0  0  0
    5.1033    1.2554   -0.6594 H   0  0  0  0  0
    6.5953    1.2080    1.1873 H   0  0  0  0  0
    7.8054    2.3052    1.8725 H   0  0  0  0  0
    8.9164    3.8890   -0.2273 H   0  0  0  0  0
   10.2856    3.5622   -2.1949 H   0  0  0  0  0
    9.0476   -0.5652   -2.3889 H   0  0  0  0  0
    7.5848   -0.2134   -0.4628 H   0  0  0  0  0
   12.3642    2.1093   -2.6114 H   0  0  0  0  0
   13.9161    1.9514   -4.5015 H   0  0  0  0  0
   13.1481    1.0261   -6.6738 H   0  0  0  0  0
   10.8220    0.2753   -6.9348 H   0  0  0  0  0
    6.6216   -1.3289   -6.4218 H   0  0  0  0  0
    6.1788    7.1690    1.1670 H   0  0  0  0  0
    4.5485    7.0775    0.5418 H   0  0  0  0  0
    4.0539    6.9798   -1.8116 H   0  0  0  0  0
    4.6902    7.6456   -4.0947 H   0  0  0  0  0
    7.0315    8.1652   -4.6311 H   0  0  0  0  0
    9.3638    8.3720   -3.9756 H   0  0  0  0  0
   11.1400    8.2325   -2.2803 H   0  0  0  0  0
   10.5808    7.5867    0.0500 H   0  0  0  0  0
    8.2871    7.0945    0.6791 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 12 13  2  0  0  0
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 24 28  1  0  0  0
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 29 30  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 38 39  2  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL87184

>  <PubChem CID>
14956802

>  <Formula>
C31H29N7O

>  <Molecular Weight>
515.621000

>  <IUPAC Name>
5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC=CC6=CC=CC=C65

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC=CC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C31H29N7O/c1-2-3-15-29-34-38(21-25-11-8-10-23-9-4-5-12-26(23)25)31(39)37(29)20-22-16-18-24(19-17-22)27-13-6-7-14-28(27)30-32-35-36-33-30/h4-14,16-19H,2-3,15,20-21H2,1H3,(H,32,33,35,36)

>  <InChI Key>
FLXRPKSXQBOIGE-UHFFFAOYSA-N

