
 CHEMBL347050

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.4447   -3.9585   -0.9815 C   0  0  0  0  0
    5.7891   -3.2634   -1.1394 C   0  0  0  0  0
    5.6857   -2.0575   -2.0716 C   0  0  0  0  0
    7.0350   -1.3536   -2.2524 C   0  0  0  0  0
    6.9002   -0.2216   -3.2143 C   0  0  0  0  0
    6.9121   -0.3411   -4.5235 N   0  0  0  0  0
    6.6330    0.8819   -5.0642 N   0  0  0  0  0
    6.4218    1.7455   -4.0866 C   0  0  0  0  0
    6.6929    1.1038   -2.8927 N   0  0  0  0  0
    6.7355    1.6738   -1.5581 C   0  0  0  0  0
    8.1323    1.9147   -1.0316 C   0  0  0  0  0
    9.1740    2.4311   -1.8150 C   0  0  0  0  0
   10.4436    2.6608   -1.2606 C   0  0  0  0  0
   10.6993    2.3923    0.0874 C   0  0  0  0  0
    9.6449    1.9376    0.8797 C   0  0  0  0  0
    8.3800    1.7023    0.3306 C   0  0  0  0  0
   12.0152    2.5843    0.5721 N   0  0  0  0  0
   12.4741    2.2536    1.8402 C   0  0  0  0  0
   11.8245    1.7229    2.7338 O   0  0  0  0  0
   13.9176    2.4707    2.1120 C   0  0  0  0  0
   14.5967    1.4171    2.7457 C   0  0  0  0  0
   15.9514    1.5257    3.0631 C   0  0  0  0  0
   16.6453    2.6903    2.7452 C   0  0  0  0  0
   15.9828    3.7480    2.1194 C   0  0  0  0  0
   14.6140    3.6494    1.8182 C   0  0  0  0  0
   13.9764    4.8345    1.2310 C   0  0  0  0  0
   14.4062    5.4718    0.2913 O   0  0  0  0  0
   12.8729    5.1835    1.9050 O   0  0  0  0  0
    6.0227    3.1365   -4.3068 C   0  0  0  0  0
    5.0509    3.7793   -3.5373 C   0  0  0  0  0
    4.7231    5.0917   -3.8401 C   0  0  0  0  0
    5.2658    5.7856   -4.8597 N   0  0  0  0  0
    6.1637    5.1317   -5.6265 C   0  0  0  0  0
    6.5685    3.8296   -5.3908 C   0  0  0  0  0
    4.5399   -4.8255   -0.3212 H   0  0  0  0  0
    4.0670   -4.3080   -1.9479 H   0  0  0  0  0
    3.7016   -3.2811   -0.5481 H   0  0  0  0  0
    6.5182   -3.9799   -1.5364 H   0  0  0  0  0
    6.1483   -2.9443   -0.1544 H   0  0  0  0  0
    4.9481   -1.3481   -1.6738 H   0  0  0  0  0
    5.3066   -2.3867   -3.0483 H   0  0  0  0  0
    7.7681   -2.0652   -2.6512 H   0  0  0  0  0
    7.4212   -1.0169   -1.2858 H   0  0  0  0  0
    6.1884    0.9816   -0.9080 H   0  0  0  0  0
    6.1962    2.6189   -1.5320 H   0  0  0  0  0
    9.0224    2.6552   -2.8695 H   0  0  0  0  0
   11.2287    3.0449   -1.9098 H   0  0  0  0  0
    9.7656    1.7525    1.9421 H   0  0  0  0  0
    7.5920    1.3464    0.9919 H   0  0  0  0  0
   12.6917    2.9192   -0.1065 H   0  0  0  0  0
   14.0608    0.5024    3.0052 H   0  0  0  0  0
   16.4589    0.7050    3.5649 H   0  0  0  0  0
   17.6996    2.7801    2.9993 H   0  0  0  0  0
   16.5294    4.6613    1.8912 H   0  0  0  0  0
   12.5436    5.9983    1.4699 H   0  0  0  0  0
    4.5227    3.2780   -2.7352 H   0  0  0  0  0
    3.9805    5.6318   -3.2582 H   0  0  0  0  0
    6.5556    5.6963   -6.4676 H   0  0  0  0  0
    7.2843    3.3545   -6.0563 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
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 17 18  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL347050

>  <PubChem CID>
10456700

>  <Formula>
C26H25N5O3

>  <Molecular Weight>
455.518000

>  <IUPAC Name>
2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)C4=CC=NC=C4

>  <Isomeric SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)C4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C26H25N5O3/c1-2-3-8-23-29-30-24(19-13-15-27-16-14-19)31(23)17-18-9-11-20(12-10-18)28-25(32)21-6-4-5-7-22(21)26(33)34/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,32)(H,33,34)

>  <InChI Key>
BMEBBGQUNYZRDY-UHFFFAOYSA-N

