
 CHEMBL87129

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.8448    0.3457    4.5579 C   0  0  0  0  0
    4.2261    0.6023    3.1929 C   0  0  0  0  0
    4.9006    1.7762    2.4854 C   0  0  0  0  0
    4.2806    2.0297    1.1126 C   0  0  0  0  0
    4.9339    3.2134    0.4590 C   0  0  0  0  0
    4.4814    4.4265    0.6084 N   0  0  0  0  0
    5.3661    5.1977   -0.1093 N   0  0  0  0  0
    6.3420    4.3956   -0.6917 C   0  0  0  0  0
    7.2556    4.7509   -1.4222 O   0  0  0  0  0
    6.0514    3.1170   -0.2854 N   0  0  0  0  0
    6.8150    1.9513   -0.6825 C   0  0  0  0  0
    6.2189    1.2003   -1.8533 C   0  0  0  0  0
    5.7319    1.8699   -2.9831 C   0  0  0  0  0
    5.2053    1.1566   -4.0636 C   0  0  0  0  0
    5.1693   -0.2459   -4.0596 C   0  0  0  0  0
    5.6919   -0.9140   -2.9428 C   0  0  0  0  0
    6.2056   -0.2018   -1.8527 C   0  0  0  0  0
    4.6310   -0.9829   -5.2191 C   0  0  0  0  0
    5.3013   -0.8379   -6.4555 C   0  0  0  0  0
    4.8761   -1.5031   -7.6060 C   0  0  0  0  0
    3.7699   -2.3382   -7.5486 C   0  0  0  0  0
    3.0919   -2.5041   -6.3409 C   0  0  0  0  0
    3.5001   -1.8330   -5.1674 C   0  0  0  0  0
    2.7112   -2.0464   -3.9545 C   0  0  0  0  0
    2.0256   -3.1783   -3.6952 N   0  0  0  0  0
    1.4819   -2.8625   -2.5125 N   0  0  0  0  0
    1.7683   -1.6485   -2.0372 N   0  0  0  0  0
    2.5478   -1.1066   -2.9619 N   0  0  0  0  0
    5.1731    6.6054   -0.3547 C   0  0  0  0  0
    4.1999    6.8594   -1.4807 C   0  0  0  0  0
    2.8292    6.9801   -1.2167 C   0  0  0  0  0
    1.9253    7.1928   -2.2567 C   0  0  0  0  0
    2.3810    7.2813   -3.5717 C   0  0  0  0  0
    3.7455    7.1606   -3.8589 C   0  0  0  0  0
    4.6466    6.9339   -2.8096 C   0  0  0  0  0
    4.2236    7.2075   -5.2798 C   0  0  0  0  0
    4.3453   -0.4954    5.0486 H   0  0  0  0  0
    4.7465    1.2234    5.2047 H   0  0  0  0  0
    5.9084    0.1032    4.4670 H   0  0  0  0  0
    3.1562    0.8072    3.3162 H   0  0  0  0  0
    4.3155   -0.3027    2.5810 H   0  0  0  0  0
    5.9743    1.5790    2.3824 H   0  0  0  0  0
    4.8103    2.6795    3.1022 H   0  0  0  0  0
    3.2091    2.2379    1.2136 H   0  0  0  0  0
    4.3849    1.1455    0.4771 H   0  0  0  0  0
    6.8787    1.2878    0.1866 H   0  0  0  0  0
    7.8336    2.2568   -0.9479 H   0  0  0  0  0
    5.7522    2.9563   -3.0419 H   0  0  0  0  0
    4.8169    1.7109   -4.9162 H   0  0  0  0  0
    5.6971   -2.0018   -2.9110 H   0  0  0  0  0
    6.5942   -0.7589   -1.0028 H   0  0  0  0  0
    6.1810   -0.1981   -6.5213 H   0  0  0  0  0
    5.4129   -1.3688   -8.5416 H   0  0  0  0  0
    3.4309   -2.8604   -8.4395 H   0  0  0  0  0
    2.2229   -3.1606   -6.3189 H   0  0  0  0  0
    0.8835   -3.5064   -2.0032 H   0  0  0  0  0
    6.1414    7.0591   -0.5975 H   0  0  0  0  0
    4.8230    7.0754    0.5716 H   0  0  0  0  0
    2.4602    6.8917   -0.1970 H   0  0  0  0  0
    0.8634    7.2783   -2.0424 H   0  0  0  0  0
    1.6630    7.4365   -4.3736 H   0  0  0  0  0
    5.7067    6.8076   -3.0264 H   0  0  0  0  0
    5.2806    7.4884   -5.3319 H   0  0  0  0  0
    3.6608    7.9524   -5.8524 H   0  0  0  0  0
    4.0974    6.2272   -5.7496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  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 46  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 55  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 56  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL87129

>  <PubChem CID>
14956793

>  <Formula>
C28H29N7O

>  <Molecular Weight>
479.588000

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

>  <XlogP>
5.1

>  <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=CC(=C5)C

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

>  <InChI Std. ID>
InChI=1S/C28H29N7O/c1-3-4-12-26-31-35(19-22-9-7-8-20(2)17-22)28(36)34(26)18-21-13-15-23(16-14-21)24-10-5-6-11-25(24)27-29-32-33-30-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,29,30,32,33)

>  <InChI Key>
AJQSTGRQYVWHEA-UHFFFAOYSA-N

