
 CHEMBL155877

 66 70  0  0  0  0  0  0  0  0999 V2000
    3.6345    0.4182    4.3845 C   0  0  0  0  0
    3.6154    0.6127    2.8779 C   0  0  0  0  0
    4.6783    1.6124    2.4191 C   0  0  0  0  0
    4.6755    1.7359    0.8962 C   0  0  0  0  0
    5.6218    2.7781    0.4132 C   0  0  0  0  0
    5.2749    4.0145    0.1064 N   0  0  0  0  0
    6.3931    4.6888   -0.2939 N   0  0  0  0  0
    7.4090    3.8624   -0.2139 C   0  0  0  0  0
    6.9677    2.6126    0.1427 N   0  0  0  0  0
    7.7097    1.3569    0.1075 C   0  0  0  0  0
    7.6435    0.7508   -1.2786 C   0  0  0  0  0
    8.5475    1.1545   -2.2678 C   0  0  0  0  0
    8.3257    0.8231   -3.6020 C   0  0  0  0  0
    7.1926    0.0959   -3.9750 C   0  0  0  0  0
    6.3836   -0.4519   -2.9844 C   0  0  0  0  0
    6.6129   -0.1263   -1.6427 C   0  0  0  0  0
    6.9389    0.0081   -5.3438 N   0  0  0  0  0
    5.8033   -0.1597   -6.0923 C   0  0  0  0  0
    5.9417   -0.2972   -7.3122 O   0  0  0  0  0
    4.4143   -0.1724   -5.5692 C   0  0  0  0  0
    3.6072   -1.1964   -6.1165 C   0  0  0  0  0
    2.2458   -1.2851   -5.8291 C   0  0  0  0  0
    1.6632   -0.3553   -4.9820 C   0  0  0  0  0
    2.4452    0.6624   -4.4327 C   0  0  0  0  0
    3.8235    0.7879   -4.7282 C   0  0  0  0  0
    4.5110    1.9345   -4.1510 C   0  0  0  0  0
    4.2191    2.4167   -2.9267 N   0  0  0  0  0
    5.0726    3.4535   -2.8639 N   0  0  0  0  0
    5.8403    3.6342   -3.9484 N   0  0  0  0  0
    5.4788    2.6701   -4.7861 N   0  0  0  0  0
    9.0415    4.2763   -0.5916 S   0  0  0  0  0
    8.7407    5.4010   -1.9937 C   0  0  0  0  0
   10.0154    5.7025   -2.7409 C   0  0  0  0  0
   10.4482    4.8585   -3.7764 C   0  0  0  0  0
   11.6367    5.1266   -4.4584 C   0  0  0  0  0
   12.3967    6.2411   -4.1108 C   0  0  0  0  0
   11.9805    7.0884   -3.0865 C   0  0  0  0  0
   10.7938    6.8188   -2.4011 C   0  0  0  0  0
   13.8627    6.5704   -4.9492 Cl  0  0  0  0  0
    2.8548   -0.2901    4.6830 H   0  0  0  0  0
    3.4533    1.3632    4.9056 H   0  0  0  0  0
    4.5989    0.0200    4.7154 H   0  0  0  0  0
    2.6224    0.9646    2.5740 H   0  0  0  0  0
    3.7780   -0.3557    2.3895 H   0  0  0  0  0
    5.6677    1.2894    2.7659 H   0  0  0  0  0
    4.4857    2.5908    2.8773 H   0  0  0  0  0
    3.6677    2.0045    0.5549 H   0  0  0  0  0
    4.8952    0.7656    0.4493 H   0  0  0  0  0
    7.2825    0.6810    0.8563 H   0  0  0  0  0
    8.7437    1.5490    0.4128 H   0  0  0  0  0
    9.4002    1.7868   -2.0291 H   0  0  0  0  0
    8.9964    1.2275   -4.3574 H   0  0  0  0  0
    5.5540   -1.1065   -3.2296 H   0  0  0  0  0
    5.9352   -0.5323   -0.8975 H   0  0  0  0  0
    7.7172    0.2290   -5.9583 H   0  0  0  0  0
    4.0433   -1.9171   -6.8082 H   0  0  0  0  0
    1.6413   -2.0666   -6.2849 H   0  0  0  0  0
    0.5994   -0.4026   -4.7621 H   0  0  0  0  0
    1.9590    1.3943   -3.7866 H   0  0  0  0  0
    5.1491    4.0461   -2.0334 H   0  0  0  0  0
    8.2866    6.3300   -1.6310 H   0  0  0  0  0
    8.0239    4.9448   -2.6849 H   0  0  0  0  0
    9.8568    3.9895   -4.0598 H   0  0  0  0  0
   11.9608    4.4667   -5.2586 H   0  0  0  0  0
   12.5723    7.9586   -2.8169 H   0  0  0  0  0
   10.4789    7.4855   -1.6002 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  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 31  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  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 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 65  1  0  0  0
 38 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL155877

>  <PubChem CID>
10053499

>  <Formula>
C28H27ClN8OS

>  <Molecular Weight>
559.089000

>  <IUPAC Name>
N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=NNN=N4)SCC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=NNN=N4)SCC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C28H27ClN8OS/c1-2-3-8-25-31-34-28(39-18-20-9-13-21(29)14-10-20)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,32,33,35,36)

>  <InChI Key>
AFNFXTCZKDGUEX-UHFFFAOYSA-N

