
 CHEMBL78532

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.0815    5.4345   -4.8953 C   0  0  0  0  0
    1.9001    5.8404   -3.6809 C   0  0  0  0  0
    2.6044    4.6398   -3.0460 C   0  0  0  0  0
    3.3843    5.0631   -1.7971 C   0  0  0  0  0
    4.1856    3.9243   -1.1933 C   0  0  0  0  0
    3.8262    3.2667   -0.0713 C   0  0  0  0  0
    4.7853    2.2427    0.3977 C   0  0  0  0  0
    4.6889    1.5456    1.4938 N   0  0  0  0  0
    5.7750    0.7282    1.4764 N   0  0  0  0  0
    6.5415    0.9569    0.3376 C   0  0  0  0  0
    7.9318    0.1113    0.0287 S   0  0  0  0  0
    5.8807    1.9743   -0.3579 N   0  0  0  0  0
    6.1162    2.6970   -1.5117 C   0  0  0  0  0
    5.3293    3.6460   -1.9137 N   0  0  0  0  0
    7.3378    2.3969   -2.3358 C   0  0  0  0  0
    2.5873    3.4697    0.7664 C   0  0  0  0  0
    1.4370    2.5689    0.3617 C   0  0  0  0  0
    1.4874    1.1908    0.6061 C   0  0  0  0  0
    0.4699    0.3455    0.1597 C   0  0  0  0  0
   -0.6420    0.8525   -0.5264 C   0  0  0  0  0
   -0.7212    2.2409   -0.7147 C   0  0  0  0  0
    0.3098    3.0877   -0.2873 C   0  0  0  0  0
   -1.6806   -0.0652   -1.0340 C   0  0  0  0  0
   -2.3899   -0.8503   -0.0973 C   0  0  0  0  0
   -3.3797   -1.7510   -0.4936 C   0  0  0  0  0
   -3.6935   -1.8829   -1.8392 C   0  0  0  0  0
   -3.0135   -1.1165   -2.7855 C   0  0  0  0  0
   -1.9993   -0.2118   -2.4060 C   0  0  0  0  0
   -1.3059    0.5155   -3.4672 C   0  0  0  0  0
   -1.8928    0.9140   -4.6134 N   0  0  0  0  0
   -0.8517    1.4992   -5.2216 N   0  0  0  0  0
    0.3074    1.4755   -4.5603 N   0  0  0  0  0
    0.0329    0.8341   -3.4337 N   0  0  0  0  0
    0.6076    6.3140   -5.3427 H   0  0  0  0  0
    0.2926    4.7288   -4.6172 H   0  0  0  0  0
    1.7126    4.9648   -5.6564 H   0  0  0  0  0
    1.2412    6.3193   -2.9473 H   0  0  0  0  0
    2.6441    6.5869   -3.9837 H   0  0  0  0  0
    3.2811    4.1868   -3.7811 H   0  0  0  0  0
    1.8648    3.8757   -2.7801 H   0  0  0  0  0
    2.6949    5.5043   -1.0711 H   0  0  0  0  0
    4.0804    5.8721   -2.0587 H   0  0  0  0  0
    5.9595    0.0532    2.2098 H   0  0  0  0  0
    7.3724    3.0521   -3.2118 H   0  0  0  0  0
    7.3071    1.3631   -2.6885 H   0  0  0  0  0
    8.2406    2.5731   -1.7462 H   0  0  0  0  0
    2.2624    4.5156    0.7324 H   0  0  0  0  0
    2.8053    3.3032    1.8293 H   0  0  0  0  0
    2.3296    0.7483    1.1308 H   0  0  0  0  0
    0.5664   -0.7247    0.3320 H   0  0  0  0  0
   -1.5785    2.6736   -1.2263 H   0  0  0  0  0
    0.2281    4.1537   -0.4862 H   0  0  0  0  0
   -2.1679   -0.7565    0.9653 H   0  0  0  0  0
   -3.9031   -2.3459    0.2507 H   0  0  0  0  0
   -4.4622   -2.5829   -2.1563 H   0  0  0  0  0
   -3.2679   -1.2393   -3.8375 H   0  0  0  0  0
   -0.9336    1.9342   -6.1359 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL78532

>  <PubChem CID>
10027078

>  <Formula>
C24H24N8S

>  <Molecular Weight>
456.572000

>  <IUPAC Name>
7-butyl-5-methyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-[1,2,4]triazolo[4,3-c]pyrimidine-3-thione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=C(C2=NNC(=S)N2C(=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCCC1=C(C2=NNC(=S)N2C(=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C24H24N8S/c1-3-4-9-21-20(23-28-29-24(33)32(23)15(2)25-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-26-30-31-27-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,29,33)(H,26,27,30,31)

>  <InChI Key>
AEPGYTQBSCNETR-UHFFFAOYSA-N

