
 CHEMBL419835

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.9070    1.1419    2.3921 C   0  0  0  0  0
    1.9477    1.4934    1.3389 C   0  0  0  0  0
    3.3293    0.9672    1.7359 C   0  0  0  0  0
    4.4140    1.3466    0.7389 C   0  0  0  0  0
    5.0006    0.4687   -0.1298 C   0  0  0  0  0
    6.0687    0.9956   -0.9267 C   0  0  0  0  0
    6.8995    0.4507   -1.7893 N   0  0  0  0  0
    7.6976    1.5114   -2.1969 C   0  0  0  0  0
    7.3827    2.6834   -1.6067 N   0  0  0  0  0
    6.3498    2.3242   -0.8165 N   0  0  0  0  0
    5.6694    3.1622    0.0478 C   0  0  0  0  0
    4.7403    2.7004    0.8327 N   0  0  0  0  0
    6.0778    4.5987    0.0129 C   0  0  0  0  0
    8.7906    1.3703   -3.1721 C   0  0  0  0  0
    9.6302    2.2180   -3.4508 O   0  0  0  0  0
    8.8323    0.1703   -3.8088 O   0  0  0  0  0
    4.5907   -0.9940   -0.2831 C   0  0  0  0  0
    3.5973   -1.1940   -1.4102 C   0  0  0  0  0
    4.0097   -1.0833   -2.7443 C   0  0  0  0  0
    3.0801   -1.1268   -3.7845 C   0  0  0  0  0
    1.7134   -1.3030   -3.5245 C   0  0  0  0  0
    1.3147   -1.4908   -2.1919 C   0  0  0  0  0
    2.2429   -1.4266   -1.1457 C   0  0  0  0  0
    0.7375   -1.2710   -4.6309 C   0  0  0  0  0
    0.8473   -2.2492   -5.6440 C   0  0  0  0  0
   -0.0298   -2.2832   -6.7293 C   0  0  0  0  0
   -1.0468   -1.3435   -6.8247 C   0  0  0  0  0
   -1.1823   -0.3693   -5.8361 C   0  0  0  0  0
   -0.2973   -0.3096   -4.7391 C   0  0  0  0  0
   -0.4856    0.7716   -3.7737 C   0  0  0  0  0
   -1.6894    1.2742   -3.4336 N   0  0  0  0  0
   -1.3137    2.2176   -2.5591 N   0  0  0  0  0
   -0.0005    2.3432   -2.3546 N   0  0  0  0  0
    0.5462    1.4262   -3.1398 N   0  0  0  0  0
   -0.0808    1.4991    2.0853 H   0  0  0  0  0
    1.1521    1.6062    3.3530 H   0  0  0  0  0
    0.8468    0.0591    2.5408 H   0  0  0  0  0
    1.9727    2.5821    1.2145 H   0  0  0  0  0
    1.6437    1.0682    0.3764 H   0  0  0  0  0
    3.2738   -0.1120    1.8980 H   0  0  0  0  0
    3.6072    1.3842    2.7140 H   0  0  0  0  0
    5.4538    5.1808    0.6972 H   0  0  0  0  0
    5.9503    5.0021   -0.9967 H   0  0  0  0  0
    7.1230    4.7033    0.3173 H   0  0  0  0  0
    9.5973    0.2668   -4.4103 H   0  0  0  0  0
    4.1943   -1.4145    0.6456 H   0  0  0  0  0
    5.4809   -1.6044   -0.4889 H   0  0  0  0  0
    5.0582   -0.9240   -2.9875 H   0  0  0  0  0
    3.4306   -0.9852   -4.8049 H   0  0  0  0  0
    0.2651   -1.6510   -1.9541 H   0  0  0  0  0
    1.8888   -1.5291   -0.1229 H   0  0  0  0  0
    1.6316   -3.0031   -5.5849 H   0  0  0  0  0
    0.0842   -3.0451   -7.4963 H   0  0  0  0  0
   -1.7330   -1.3625   -7.6674 H   0  0  0  0  0
   -1.9816    0.3646   -5.9314 H   0  0  0  0  0
   -1.9859    2.8092   -2.0792 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 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL419835

>  <PubChem CID>
10321731

>  <Formula>
C24H22N8O2

>  <Molecular Weight>
454.494000

>  <IUPAC Name>
5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)C(=O)O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)C(=O)O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C24H22N8O2/c1-3-6-20-19(23-26-22(24(33)34)29-32(23)14(2)25-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-27-30-31-28-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,33,34)(H,27,28,30,31)

>  <InChI Key>
CHECPEUXCDYWJK-UHFFFAOYSA-N

