
 CHEMBL86986

 68 73  0  0  0  0  0  0  0  0999 V2000
    1.8315   -0.2194    1.6313 C   0  0  0  0  0
    2.6993    0.2646    0.4790 C   0  0  0  0  0
    3.4991    1.5065    0.8676 C   0  0  0  0  0
    4.3361    2.0315   -0.3003 C   0  0  0  0  0
    5.0550    3.2809    0.1230 C   0  0  0  0  0
    4.5204    4.4629   -0.0055 N   0  0  0  0  0
    5.4498    5.3058    0.5556 N   0  0  0  0  0
    6.5486    4.5779    1.0062 C   0  0  0  0  0
    7.5636    5.0224    1.5198 O   0  0  0  0  0
    6.2622    3.2677    0.7204 N   0  0  0  0  0
    7.2038    2.1807    0.9075 C   0  0  0  0  0
    8.0710    1.9350   -0.3112 C   0  0  0  0  0
    8.7829    2.9791   -0.9120 C   0  0  0  0  0
    9.5349    2.7617   -2.0704 C   0  0  0  0  0
    9.6439    1.4863   -2.6495 C   0  0  0  0  0
    8.9964    0.4294   -1.9919 C   0  0  0  0  0
    8.2055    0.6510   -0.8532 C   0  0  0  0  0
   10.4421    1.2984   -3.8874 C   0  0  0  0  0
   11.7491    1.8495   -3.9100 C   0  0  0  0  0
   12.5789    1.7661   -5.0296 C   0  0  0  0  0
   12.1332    1.1113   -6.1656 C   0  0  0  0  0
   10.8609    0.5421   -6.1733 C   0  0  0  0  0
    9.9977    0.6254   -5.0544 C   0  0  0  0  0
    8.6778    0.0087   -5.1988 C   0  0  0  0  0
    8.4364   -1.0515   -5.9972 N   0  0  0  0  0
    7.1246   -1.2169   -5.7910 N   0  0  0  0  0
    6.5513   -0.3589   -4.9431 N   0  0  0  0  0
    7.5337    0.4493   -4.5738 N   0  0  0  0  0
    5.3898    6.7422    0.4434 C   0  0  0  0  0
    5.9655    7.2340   -0.8649 C   0  0  0  0  0
    7.3290    7.5498   -0.9738 C   0  0  0  0  0
    7.8792    7.9976   -2.1876 C   0  0  0  0  0
    9.2401    8.3247   -2.3004 C   0  0  0  0  0
    9.7696    8.7757   -3.5127 C   0  0  0  0  0
    8.9449    8.9023   -4.6260 C   0  0  0  0  0
    7.5913    8.5756   -4.5327 C   0  0  0  0  0
    7.0436    8.1218   -3.3214 C   0  0  0  0  0
    5.6870    7.7851   -3.2126 C   0  0  0  0  0
    5.1543    7.3410   -1.9996 C   0  0  0  0  0
    1.2735   -1.1134    1.3370 H   0  0  0  0  0
    1.1092    0.5486    1.9270 H   0  0  0  0  0
    2.4415   -0.4707    2.5043 H   0  0  0  0  0
    2.0588    0.4869   -0.3822 H   0  0  0  0  0
    3.3819   -0.5380    0.1790 H   0  0  0  0  0
    4.1502    1.2755    1.7193 H   0  0  0  0  0
    2.8126    2.2928    1.2081 H   0  0  0  0  0
    3.6897    2.2738   -1.1513 H   0  0  0  0  0
    5.0516    1.2740   -0.6315 H   0  0  0  0  0
    6.6355    1.2769    1.1529 H   0  0  0  0  0
    7.8555    2.4092    1.7607 H   0  0  0  0  0
    8.7554    3.9867   -0.5035 H   0  0  0  0  0
   10.0301    3.6183   -2.5250 H   0  0  0  0  0
    9.0748   -0.5847   -2.3778 H   0  0  0  0  0
    7.6879   -0.1959   -0.4072 H   0  0  0  0  0
   12.1365    2.3609   -3.0290 H   0  0  0  0  0
   13.5682    2.2139   -5.0081 H   0  0  0  0  0
   12.7675    1.0413   -7.0446 H   0  0  0  0  0
   10.5308    0.0335   -7.0788 H   0  0  0  0  0
    6.5928   -1.9500   -6.2515 H   0  0  0  0  0
    5.9461    7.1844    1.2774 H   0  0  0  0  0
    4.3456    7.0588    0.5485 H   0  0  0  0  0
    7.9710    7.4402   -0.1005 H   0  0  0  0  0
    9.9003    8.2324   -1.4407 H   0  0  0  0  0
   10.8233    9.0281   -3.5838 H   0  0  0  0  0
    9.3539    9.2539   -5.5697 H   0  0  0  0  0
    6.9627    8.6775   -5.4142 H   0  0  0  0  0
    5.0308    7.8591   -4.0773 H   0  0  0  0  0
    4.1022    7.0680   -1.9470 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
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 39  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  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
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86986

>  <PubChem CID>
14956803

>  <Formula>
C31H29N7O

>  <Molecular Weight>
515.621000

>  <IUPAC Name>
5-butyl-2-(naphthalen-2-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=CC6=CC=CC=C6C=C5

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC5=CC6=CC=CC=C6C=C5

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

>  <InChI Key>
ASSQJXCGYVVNGG-UHFFFAOYSA-N

