
 CHEMBL66173

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.3456   -0.1090    3.5330 C   0  0  0  0  0
    3.4395    0.2983    2.0706 C   0  0  0  0  0
    4.2953    1.5510    1.8977 C   0  0  0  0  0
    4.3820    1.9787    0.4332 C   0  0  0  0  0
    5.1869    3.2433    0.3258 C   0  0  0  0  0
    4.6396    4.4230    0.4078 N   0  0  0  0  0
    5.7062    5.2870    0.3381 N   0  0  0  0  0
    6.8915    4.5726    0.1684 C   0  0  0  0  0
    8.0109    5.0291   -0.0047 O   0  0  0  0  0
    6.5259    3.2493    0.1953 N   0  0  0  0  0
    7.4566    2.1505    0.0196 C   0  0  0  0  0
    7.5444    1.6492   -1.4072 C   0  0  0  0  0
    7.7028    2.5328   -2.4824 C   0  0  0  0  0
    7.8041    2.0556   -3.7926 C   0  0  0  0  0
    7.7757    0.6807   -4.0701 C   0  0  0  0  0
    7.6558   -0.2033   -2.9876 C   0  0  0  0  0
    7.5360    0.2729   -1.6755 C   0  0  0  0  0
    7.9094    0.1957   -5.4591 C   0  0  0  0  0
    9.0973    0.5168   -6.1559 C   0  0  0  0  0
    9.3197    0.0950   -7.4677 C   0  0  0  0  0
    8.3610   -0.6689   -8.1171 C   0  0  0  0  0
    7.1817   -1.0058   -7.4532 C   0  0  0  0  0
    6.9327   -0.5786   -6.1305 C   0  0  0  0  0
    5.6538   -0.9507   -5.5289 C   0  0  0  0  0
    4.9912   -2.0887   -5.8178 N   0  0  0  0  0
    3.9096   -1.9379   -5.0418 N   0  0  0  0  0
    3.8532   -0.8156   -4.3208 N   0  0  0  0  0
    4.9638   -0.1640   -4.6347 N   0  0  0  0  0
    5.5462    6.7161    0.1896 C   0  0  0  0  0
    5.2997    7.0893   -1.2704 C   0  0  0  0  0
    5.2067    8.6010   -1.4882 C   0  0  0  0  0
    4.8948    8.8990   -2.9504 C   0  0  0  0  0
    4.9982   10.3666   -3.2756 C   0  0  0  0  0
    4.0904   11.1715   -3.1220 O   0  0  0  0  0
    6.2301   10.6477   -3.7824 O   0  0  0  0  0
    6.3885   11.9785   -4.2775 C   0  0  0  0  0
    2.7279   -1.0061    3.6390 H   0  0  0  0  0
    2.8938    0.6872    4.1336 H   0  0  0  0  0
    4.3365   -0.3278    3.9437 H   0  0  0  0  0
    2.4302    0.4795    1.6830 H   0  0  0  0  0
    3.8672   -0.5286    1.4921 H   0  0  0  0  0
    5.3015    1.3689    2.2943 H   0  0  0  0  0
    3.8722    2.3696    2.4941 H   0  0  0  0  0
    3.3801    2.1693    0.0318 H   0  0  0  0  0
    4.8358    1.1883   -0.1712 H   0  0  0  0  0
    7.1369    1.3362    0.6787 H   0  0  0  0  0
    8.4563    2.4665    0.3386 H   0  0  0  0  0
    7.7532    3.6071   -2.3190 H   0  0  0  0  0
    7.9065    2.7744   -4.6036 H   0  0  0  0  0
    7.6500   -1.2780   -3.1594 H   0  0  0  0  0
    7.4376   -0.4486   -0.8671 H   0  0  0  0  0
    9.8723    1.1027   -5.6623 H   0  0  0  0  0
   10.2430    0.3619   -7.9756 H   0  0  0  0  0
    8.5256   -1.0022   -9.1386 H   0  0  0  0  0
    6.4390   -1.6017   -7.9823 H   0  0  0  0  0
    3.1708   -2.6341   -5.0026 H   0  0  0  0  0
    6.4609    7.2000    0.5498 H   0  0  0  0  0
    4.7135    7.0375    0.8244 H   0  0  0  0  0
    4.3752    6.6095   -1.6160 H   0  0  0  0  0
    6.1095    6.6853   -1.8914 H   0  0  0  0  0
    6.1501    9.0784   -1.1960 H   0  0  0  0  0
    4.4248    9.0292   -0.8490 H   0  0  0  0  0
    3.8813    8.5688   -3.2066 H   0  0  0  0  0
    5.5700    8.3470   -3.6155 H   0  0  0  0  0
    7.4596   12.1836   -4.3591 H   0  0  0  0  0
    5.9455   12.7243   -3.6106 H   0  0  0  0  0
    5.9464   12.0445   -5.2762 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
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 12 13  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 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  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL66173

>  <PubChem CID>
14951067

>  <Formula>
C26H31N7O3

>  <Molecular Weight>
489.580000

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

>  <XlogP>
3.8

>  <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)CCCCC(=O)OC

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

>  <InChI Std. ID>
InChI=1S/C26H31N7O3/c1-3-4-11-23-29-33(17-8-7-12-24(34)36-2)26(35)32(23)18-19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-27-30-31-28-25/h5-6,9-10,13-16H,3-4,7-8,11-12,17-18H2,1-2H3,(H,27,28,30,31)

>  <InChI Key>
BQUFIDVGYDHRKS-UHFFFAOYSA-N

