
 CHEMBL156307

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.4307    0.6370   -4.4052 C   0  0  0  0  0
    2.8732    0.7832   -3.9429 C   0  0  0  0  0
    2.9603    1.7040   -2.7289 C   0  0  0  0  0
    4.3972    1.8668   -2.2164 C   0  0  0  0  0
    4.4239    2.7182   -0.9872 C   0  0  0  0  0
    3.5001    3.6054   -0.6671 N   0  0  0  0  0
    3.8301    4.1700    0.5282 N   0  0  0  0  0
    4.9658    3.6362    0.9266 C   0  0  0  0  0
    5.3933    2.7203   -0.0074 N   0  0  0  0  0
    6.6857    2.0469   -0.0093 C   0  0  0  0  0
    6.6153    0.5452   -0.1335 C   0  0  0  0  0
    5.7683   -0.2283    0.6645 C   0  0  0  0  0
    5.7044   -1.6185    0.4910 C   0  0  0  0  0
    6.5141   -2.2950   -0.4445 C   0  0  0  0  0
    7.4166   -1.5091   -1.1765 C   0  0  0  0  0
    7.4554   -0.1149   -1.0399 C   0  0  0  0  0
    6.4337   -3.7765   -0.6005 C   0  0  0  0  0
    6.3342   -4.5639    0.5743 C   0  0  0  0  0
    6.2586   -5.9593    0.5410 C   0  0  0  0  0
    6.3014   -6.6235   -0.6736 C   0  0  0  0  0
    6.4138   -5.8874   -1.8495 C   0  0  0  0  0
    6.4697   -4.4734   -1.8367 C   0  0  0  0  0
    6.5476   -3.8208   -3.1421 C   0  0  0  0  0
    7.3177   -4.2708   -4.1509 N   0  0  0  0  0
    7.0190   -3.3711   -5.0976 N   0  0  0  0  0
    6.1414   -2.4254   -4.7501 N   0  0  0  0  0
    5.8175   -2.7119   -3.4969 N   0  0  0  0  0
    5.7782    4.0759    2.4134 S   0  0  0  0  0
    5.7103    2.8863    3.2435 O   0  0  0  0  0
    7.0479    4.6386    1.9977 O   0  0  0  0  0
    4.7550    5.3507    3.1024 C   0  0  0  0  0
    1.3719   -0.0294   -5.2708 H   0  0  0  0  0
    1.0113    1.6069   -4.6925 H   0  0  0  0  0
    0.8051    0.2179   -3.6100 H   0  0  0  0  0
    3.4784    1.1863   -4.7627 H   0  0  0  0  0
    3.2746   -0.2056   -3.6935 H   0  0  0  0  0
    2.3304    1.3007   -1.9247 H   0  0  0  0  0
    2.5463    2.6865   -2.9903 H   0  0  0  0  0
    5.0222    2.3292   -2.9888 H   0  0  0  0  0
    4.8010    0.8728   -2.0141 H   0  0  0  0  0
    7.2283    2.2840    0.9095 H   0  0  0  0  0
    7.2450    2.4863   -0.8437 H   0  0  0  0  0
    5.1354    0.2342    1.4199 H   0  0  0  0  0
    4.9979   -2.1728    1.1064 H   0  0  0  0  0
    8.1047   -1.9693   -1.8824 H   0  0  0  0  0
    8.1504    0.4465   -1.6617 H   0  0  0  0  0
    6.3280   -4.0858    1.5531 H   0  0  0  0  0
    6.1736   -6.5211    1.4677 H   0  0  0  0  0
    6.2491   -7.7082   -0.7106 H   0  0  0  0  0
    6.4481   -6.4243   -2.7972 H   0  0  0  0  0
    7.4325   -3.4039   -6.0249 H   0  0  0  0  0
    4.6986    6.1824    2.3959 H   0  0  0  0  0
    5.2152    5.6897    4.0331 H   0  0  0  0  0
    3.7626    4.9449    3.3064 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  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 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 28 31  1  0  0  0
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 31 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL156307

>  <PubChem CID>
10094614

>  <Formula>
C21H23N7O2S

>  <Molecular Weight>
437.522000

>  <IUPAC Name>
5-[2-[4-[(3-butyl-5-methylsulfonyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)S(=O)(=O)C

>  <Isomeric SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C21H23N7O2S/c1-3-4-9-19-22-25-21(31(2,29)30)28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-23-26-27-24-20/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,23,24,26,27)

>  <InChI Key>
AAXLFCQNXVFETP-UHFFFAOYSA-N

