
 CHEMBL79879

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.7726    2.3610    0.2946 C   0  0  0  0  0
    2.2350    2.2697   -0.1171 C   0  0  0  0  0
    3.0523    1.5136    0.9332 C   0  0  0  0  0
    4.5337    1.4392    0.5933 C   0  0  0  0  0
    5.1768    0.2976    0.2063 C   0  0  0  0  0
    6.5952    0.4013    0.0393 C   0  0  0  0  0
    7.5371   -0.4869   -0.1928 N   0  0  0  0  0
    8.6943    0.2765   -0.2155 C   0  0  0  0  0
    8.4976    1.5988   -0.0250 N   0  0  0  0  0
    7.1611    1.6378    0.1608 N   0  0  0  0  0
    6.4282    2.7619    0.4992 C   0  0  0  0  0
    5.1546    2.6803    0.7429 N   0  0  0  0  0
    7.2009    4.0376    0.5802 C   0  0  0  0  0
   10.2878   -0.4438   -0.4669 S   0  0  0  0  0
   10.5357   -1.2837    0.6847 O   0  0  0  0  0
   10.2732   -0.9511   -1.8199 O   0  0  0  0  0
   11.4803    0.7539   -0.4460 N   0  0  0  0  0
    4.4832   -1.0403   -0.0395 C   0  0  0  0  0
    4.1301   -1.2391   -1.4998 C   0  0  0  0  0
    5.1274   -1.5422   -2.4360 C   0  0  0  0  0
    4.8296   -1.6118   -3.7991 C   0  0  0  0  0
    3.5249   -1.3945   -4.2657 C   0  0  0  0  0
    2.5186   -1.1505   -3.3180 C   0  0  0  0  0
    2.8177   -1.0646   -1.9532 C   0  0  0  0  0
    3.2340   -1.4202   -5.7127 C   0  0  0  0  0
    3.4615   -2.6233   -6.4167 C   0  0  0  0  0
    3.2019   -2.7341   -7.7839 C   0  0  0  0  0
    2.6988   -1.6448   -8.4820 C   0  0  0  0  0
    2.4628   -0.4446   -7.8123 C   0  0  0  0  0
    2.7334   -0.3089   -6.4343 C   0  0  0  0  0
    2.5009    0.9971   -5.8224 C   0  0  0  0  0
    1.5014    1.8278   -6.1797 N   0  0  0  0  0
    1.7422    2.8561   -5.3547 N   0  0  0  0  0
    2.8011    2.7325   -4.5510 N   0  0  0  0  0
    3.3059    1.5438   -4.8487 N   0  0  0  0  0
    0.1924    2.8828   -0.4725 H   0  0  0  0  0
    0.6657    2.9125    1.2346 H   0  0  0  0  0
    0.3390    1.3650    0.4311 H   0  0  0  0  0
    2.6286    3.2838   -0.2532 H   0  0  0  0  0
    2.3061    1.7656   -1.0869 H   0  0  0  0  0
    2.6122    0.5262    1.0906 H   0  0  0  0  0
    2.9538    2.0231    1.9021 H   0  0  0  0  0
    6.5257    4.8691    0.8040 H   0  0  0  0  0
    7.6954    4.2428   -0.3742 H   0  0  0  0  0
    7.9518    3.9754    1.3732 H   0  0  0  0  0
   11.6388    1.0813   -1.3987 H   0  0  0  0  0
   12.3210    0.3788   -0.0080 H   0  0  0  0  0
    3.5927   -1.1698    0.5825 H   0  0  0  0  0
    5.1440   -1.8596    0.2763 H   0  0  0  0  0
    6.1560   -1.6993   -2.1168 H   0  0  0  0  0
    5.6371   -1.8101   -4.5013 H   0  0  0  0  0
    1.4913   -0.9951   -3.6413 H   0  0  0  0  0
    2.0171   -0.8360   -1.2542 H   0  0  0  0  0
    3.8430   -3.4958   -5.8873 H   0  0  0  0  0
    3.3906   -3.6729   -8.2984 H   0  0  0  0  0
    2.4930   -1.7237   -9.5463 H   0  0  0  0  0
    2.0754    0.4023   -8.3772 H   0  0  0  0  0
    1.1577    3.6869   -5.3410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 18  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 43  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 34 35  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL79879

>  <PubChem CID>
10074277

>  <Formula>
C23H23N9O2S

>  <Molecular Weight>
489.558000

>  <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-sulfonamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C23H23N9O2S/c1-3-6-20-19(22-26-23(35(24,33)34)29-32(22)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,(H2,24,33,34)(H,27,28,30,31)

>  <InChI Key>
DUSMSJRIABDWCG-UHFFFAOYSA-N

