
 CHEMBL83182

 68 72  0  0  0  0  0  0  0  0999 V2000
    5.3190    0.0841    4.3361 C   0  0  0  0  0
    4.6620    0.3413    2.9892 C   0  0  0  0  0
    5.2370    1.5871    2.3188 C   0  0  0  0  0
    4.6133    1.8200    0.9438 C   0  0  0  0  0
    5.1993    3.0500    0.3137 C   0  0  0  0  0
    4.6709    4.2309    0.4743 N   0  0  0  0  0
    5.5215    5.0647   -0.2106 N   0  0  0  0  0
    6.5655    4.3378   -0.7731 C   0  0  0  0  0
    7.4958    4.7692   -1.4363 O   0  0  0  0  0
    6.3340    3.0344   -0.4106 N   0  0  0  0  0
    7.2115    1.9351   -0.7573 C   0  0  0  0  0
    6.7343    1.1158   -1.9350 C   0  0  0  0  0
    6.2940    1.7206   -3.1181 C   0  0  0  0  0
    5.9043    0.9430   -4.2140 C   0  0  0  0  0
    5.9662   -0.4598   -4.1741 C   0  0  0  0  0
    6.4332   -1.0573   -2.9938 C   0  0  0  0  0
    6.8042   -0.2833   -1.8881 C   0  0  0  0  0
    5.6106   -1.2658   -5.3630 C   0  0  0  0  0
    6.3038   -0.9987   -6.5673 C   0  0  0  0  0
    6.0660   -1.7252   -7.7353 C   0  0  0  0  0
    5.1315   -2.7497   -7.7300 C   0  0  0  0  0
    4.4341   -3.0396   -6.5579 C   0  0  0  0  0
    4.6511   -2.3073   -5.3696 C   0  0  0  0  0
    3.8479   -2.6667   -4.2034 C   0  0  0  0  0
    3.4383   -3.9216   -3.9326 N   0  0  0  0  0
    2.7433   -3.7084   -2.8070 N   0  0  0  0  0
    2.6897   -2.4443   -2.3792 N   0  0  0  0  0
    3.3856   -1.7603   -3.2761 N   0  0  0  0  0
    5.3105    6.4829   -0.3347 C   0  0  0  0  0
    4.3106    6.8193   -1.4127 C   0  0  0  0  0
    2.9374    6.8360   -1.1279 C   0  0  0  0  0
    2.0097    7.1647   -2.1167 C   0  0  0  0  0
    2.4454    7.4948   -3.3998 C   0  0  0  0  0
    3.8141    7.4885   -3.6983 C   0  0  0  0  0
    4.7400    7.1189   -2.7136 C   0  0  0  0  0
    4.3382    7.9524   -5.0085 C   0  0  0  0  0
    5.4779    7.7562   -5.3980 O   0  0  0  0  0
    3.4120    8.7402   -5.6108 O   0  0  0  0  0
    3.9279    9.5234   -6.6858 C   0  0  0  0  0
    4.8892   -0.8070    4.8040 H   0  0  0  0  0
    5.1700    0.9305    5.0142 H   0  0  0  0  0
    6.3956   -0.0786    4.2214 H   0  0  0  0  0
    3.5816    0.4608    3.1314 H   0  0  0  0  0
    4.8109   -0.5324    2.3444 H   0  0  0  0  0
    6.3250    1.4882    2.2276 H   0  0  0  0  0
    5.0604    2.4633    2.9556 H   0  0  0  0  0
    3.5300    1.9587    1.0380 H   0  0  0  0  0
    4.7792    0.9543    0.2959 H   0  0  0  0  0
    7.3015    1.2935    0.1252 H   0  0  0  0  0
    8.2101    2.3241   -0.9879 H   0  0  0  0  0
    6.2573    2.8047   -3.2102 H   0  0  0  0  0
    5.5578    1.4496   -5.1133 H   0  0  0  0  0
    6.5176   -2.1401   -2.9253 H   0  0  0  0  0
    7.1583   -0.7904   -0.9932 H   0  0  0  0  0
    7.0598   -0.2140   -6.5944 H   0  0  0  0  0
    6.6177   -1.4917   -8.6423 H   0  0  0  0  0
    4.9423   -3.3239   -8.6333 H   0  0  0  0  0
    3.7011   -3.8453   -6.5748 H   0  0  0  0  0
    2.2808   -4.4611   -2.3065 H   0  0  0  0  0
    6.2690    6.9683   -0.5538 H   0  0  0  0  0
    4.9727    6.8711    0.6333 H   0  0  0  0  0
    2.5868    6.5899   -0.1268 H   0  0  0  0  0
    0.9483    7.1783   -1.8820 H   0  0  0  0  0
    1.7117    7.7680   -4.1541 H   0  0  0  0  0
    5.8032    7.0968   -2.9530 H   0  0  0  0  0
    3.0914   10.0555   -7.1467 H   0  0  0  0  0
    4.4060    8.8971   -7.4444 H   0  0  0  0  0
    4.6319   10.2644   -6.2933 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
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 16 53  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
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 20 21  2  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 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 31  2  0  0  0
 30 35  1  0  0  0
 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 36  1  0  0  0
 35 65  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 39 66  1  0  0  0
 39 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL83182

>  <PubChem CID>
14956796

>  <Formula>
C29H29N7O3

>  <Molecular Weight>
523.597000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C29H29N7O3/c1-3-4-12-26-32-36(19-21-8-7-9-23(17-21)28(37)39-2)29(38)35(26)18-20-13-15-22(16-14-20)24-10-5-6-11-25(24)27-30-33-34-31-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,31,33,34)

>  <InChI Key>
APGBIAWZEONLFL-UHFFFAOYSA-N

