
 CHEMBL345894

 59 62  0  0  0  0  0  0  0  0999 V2000
    7.9704    4.0763    4.9229 C   0  0  0  0  0
    7.2405    2.9317    4.2382 C   0  0  0  0  0
    6.6369    3.3774    2.9075 C   0  0  0  0  0
    5.8936    2.2334    2.2171 C   0  0  0  0  0
    5.3394    2.6767    0.9067 C   0  0  0  0  0
    4.1627    3.2388    0.7461 N   0  0  0  0  0
    4.0111    3.5347   -0.5760 N   0  0  0  0  0
    5.1027    3.1774   -1.2302 C   0  0  0  0  0
    5.9644    2.5851   -0.3226 N   0  0  0  0  0
    7.2492    1.9482   -0.5690 C   0  0  0  0  0
    7.1196    0.4538   -0.7272 C   0  0  0  0  0
    6.4295   -0.1043   -1.8099 C   0  0  0  0  0
    6.2235   -1.4851   -1.8865 C   0  0  0  0  0
    6.7077   -2.3365   -0.8867 C   0  0  0  0  0
    7.4695   -1.7910    0.1451 C   0  0  0  0  0
    7.6780   -0.4102    0.2230 C   0  0  0  0  0
    6.3741   -3.7001   -0.9815 N   0  0  0  0  0
    6.6383   -4.6905   -0.0497 C   0  0  0  0  0
    7.2260   -4.5664    1.0171 O   0  0  0  0  0
    6.1648   -6.0430   -0.4373 C   0  0  0  0  0
    6.4439   -6.5141   -1.7320 C   0  0  0  0  0
    6.1073   -7.8200   -2.0934 C   0  0  0  0  0
    5.5116   -8.6704   -1.1635 C   0  0  0  0  0
    5.2362   -8.2129    0.1260 C   0  0  0  0  0
    5.5478   -6.8946    0.4889 C   0  0  0  0  0
    5.1732   -6.4706    1.8502 C   0  0  0  0  0
    5.2777   -7.1399    2.8619 O   0  0  0  0  0
    4.5162   -5.2982    1.8282 O   0  0  0  0  0
    5.2498    3.3403   -2.6764 C   0  0  0  0  0
    6.4262    3.7262   -3.3070 C   0  0  0  0  0
    6.5727    3.8688   -4.6487 N   0  0  0  0  0
    5.4714    3.6740   -5.4041 C   0  0  0  0  0
    4.2359    3.3396   -4.8809 C   0  0  0  0  0
    4.1308    3.1696   -3.5017 C   0  0  0  0  0
    8.4019    3.7391    5.8704 H   0  0  0  0  0
    7.2872    4.9048    5.1359 H   0  0  0  0  0
    8.7830    4.4546    4.2944 H   0  0  0  0  0
    6.4512    2.5589    4.9011 H   0  0  0  0  0
    7.9420    2.1061    4.0708 H   0  0  0  0  0
    7.4327    3.7549    2.2532 H   0  0  0  0  0
    5.9474    4.2144    3.0782 H   0  0  0  0  0
    5.0642    1.9006    2.8540 H   0  0  0  0  0
    6.5511    1.3691    2.1008 H   0  0  0  0  0
    7.9068    2.2043    0.2702 H   0  0  0  0  0
    7.7209    2.3721   -1.4540 H   0  0  0  0  0
    6.0171    0.5247   -2.5952 H   0  0  0  0  0
    5.6543   -1.8760   -2.7250 H   0  0  0  0  0
    7.9037   -2.4127    0.9222 H   0  0  0  0  0
    8.2597   -0.0239    1.0578 H   0  0  0  0  0
    5.7925   -3.9563   -1.7703 H   0  0  0  0  0
    6.9618   -5.8864   -2.4539 H   0  0  0  0  0
    6.3339   -8.1833   -3.0935 H   0  0  0  0  0
    5.2678   -9.6940   -1.4394 H   0  0  0  0  0
    4.7733   -8.8831    0.8487 H   0  0  0  0  0
    4.3280   -5.1139    2.7723 H   0  0  0  0  0
    7.3233    3.9740   -2.7501 H   0  0  0  0  0
    5.6091    3.8121   -6.4728 H   0  0  0  0  0
    3.3715    3.2226   -5.5248 H   0  0  0  0  0
    3.1644    2.9188   -3.0660 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
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 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
 32 33  1  0  0  0
 32 57  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>
CHEMBL345894

>  <PubChem CID>
10004159

>  <Formula>
C26H25N5O3

>  <Molecular Weight>
455.518000

>  <IUPAC Name>
2-[[4-[(3-butyl-5-pyridin-3-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=CN=CC=C4

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

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

>  <InChI Key>
BKZNPZYVHZVKFX-UHFFFAOYSA-N

