
 CHEMBL71613

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.2848   -0.1191    3.4987 C   0  0  0  0  0
    3.3850    0.2491    2.0264 C   0  0  0  0  0
    4.2177    1.5131    1.8255 C   0  0  0  0  0
    4.3238    1.8913    0.3477 C   0  0  0  0  0
    5.1166    3.1588    0.2090 C   0  0  0  0  0
    4.5554    4.3348    0.2124 N   0  0  0  0  0
    5.6132    5.2036    0.1442 N   0  0  0  0  0
    6.8143    4.4989    0.0928 C   0  0  0  0  0
    7.9420    4.9656    0.0080 O   0  0  0  0  0
    6.4621    3.1749    0.1410 N   0  0  0  0  0
    7.4103    2.0836    0.0497 C   0  0  0  0  0
    7.5917    1.5733   -1.3643 C   0  0  0  0  0
    7.9079    2.4478   -2.4112 C   0  0  0  0  0
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    5.5223    7.1244   -1.3930 C   0  0  0  0  0
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    6.4732    9.4147   -0.8400 C   0  0  0  0  0
    5.3187    8.9671   -3.0899 C   0  0  0  0  0
    5.0708   10.4194   -3.5962 C   0  0  0  0  0
    3.8175   11.0323   -2.9546 C   0  0  0  0  0
    6.2764   11.3486   -3.3703 C   0  0  0  0  0
    4.8460   10.3420   -5.1253 C   0  0  0  0  0
    2.6830   -1.0248    3.6239 H   0  0  0  0  0
    2.8123    0.6844    4.0732 H   0  0  0  0  0
    4.2755   -0.3081    3.9245 H   0  0  0  0  0
    2.3768    0.3992    1.6241 H   0  0  0  0  0
    3.8350   -0.5852    1.4762 H   0  0  0  0  0
    5.2190    1.3663    2.2478 H   0  0  0  0  0
    3.7667    2.3430    2.3847 H   0  0  0  0  0
    3.3260    2.0554   -0.0755 H   0  0  0  0  0
    4.7970    1.0860   -0.2214 H   0  0  0  0  0
    7.0607    1.2731    0.6974 H   0  0  0  0  0
    8.3857    2.4151    0.4285 H   0  0  0  0  0
    8.0331    3.5133   -2.2293 H   0  0  0  0  0
    8.2856    2.6921   -4.5047 H   0  0  0  0  0
    7.5976   -1.3393   -3.1386 H   0  0  0  0  0
    7.2642   -0.5104   -0.8631 H   0  0  0  0  0
   10.1036    1.0645   -5.5208 H   0  0  0  0  0
   10.5772    0.3653   -7.8238 H   0  0  0  0  0
    8.9307   -1.0083   -9.0751 H   0  0  0  0  0
    6.8106   -1.6574   -8.0117 H   0  0  0  0  0
    3.4578   -2.8124   -5.1855 H   0  0  0  0  0
    6.2729    7.0664    0.6469 H   0  0  0  0  0
    4.5101    6.9160    0.5251 H   0  0  0  0  0
    4.7292    6.6164   -1.9578 H   0  0  0  0  0
    6.4697    6.8036   -1.8455 H   0  0  0  0  0
    4.4006    8.9414   -1.1204 H   0  0  0  0  0
    7.4264    9.3306   -1.3719 H   0  0  0  0  0
    6.6273    9.0572    0.1799 H   0  0  0  0  0
    6.2171   10.4701   -0.7320 H   0  0  0  0  0
    4.5198    8.3389   -3.5112 H   0  0  0  0  0
    6.2482    8.5968   -3.5446 H   0  0  0  0  0
    2.9351   10.4102   -3.1396 H   0  0  0  0  0
    3.6131   12.0280   -3.3650 H   0  0  0  0  0
    3.9309   11.1442   -1.8718 H   0  0  0  0  0
    7.2174   10.8483   -3.6209 H   0  0  0  0  0
    6.3406   11.7101   -2.3426 H   0  0  0  0  0
    6.2052   12.2463   -3.9965 H   0  0  0  0  0
    5.7247    9.9257   -5.6307 H   0  0  0  0  0
    4.6570   11.3344   -5.5514 H   0  0  0  0  0
    3.9856    9.7101   -5.3716 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
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  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
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  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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 14 15  2  0  0  0
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 25 26  1  0  0  0
 26 27  1  0  0  0
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 31 32  1  0  0  0
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 34 35  1  0  0  0
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 37 75  1  0  0  0
 37 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71613

>  <PubChem CID>
14951061

>  <Formula>
C29H39N7O

>  <Molecular Weight>
501.679000

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

>  <XlogP>
6.7

>  <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)CCC(C)CC(C)(C)C

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

>  <InChI Std. ID>
InChI=1S/C29H39N7O/c1-6-7-12-26-32-36(18-17-21(2)19-29(3,4)5)28(37)35(26)20-22-13-15-23(16-14-22)24-10-8-9-11-25(24)27-30-33-34-31-27/h8-11,13-16,21H,6-7,12,17-20H2,1-5H3,(H,30,31,33,34)

>  <InChI Key>
DVRJARPEZUOMAP-UHFFFAOYSA-N

