
 CHEMBL155554

 71 75  0  0  0  0  0  0  0  0999 V2000
    4.0010   -0.0704    3.8807 C   0  0  0  0  0
    4.0244    0.3259    2.4145 C   0  0  0  0  0
    4.9505    1.5161    2.1643 C   0  0  0  0  0
    4.9703    1.8892    0.6805 C   0  0  0  0  0
    5.6722    3.1834    0.4528 C   0  0  0  0  0
    5.0977    4.3650    0.5307 N   0  0  0  0  0
    6.0548    5.3197    0.3229 N   0  0  0  0  0
    7.2044    4.7141    0.1096 C   0  0  0  0  0
    7.0031    3.3511    0.1185 N   0  0  0  0  0
    7.9381    2.2899   -0.2318 C   0  0  0  0  0
    7.7662    1.8729   -1.6778 C   0  0  0  0  0
    8.0069    2.7780   -2.7167 C   0  0  0  0  0
    7.6897    2.4562   -4.0339 C   0  0  0  0  0
    7.1270    1.2189   -4.3503 C   0  0  0  0  0
    7.0188    0.2575   -3.3490 C   0  0  0  0  0
    7.3248    0.5870   -2.0191 C   0  0  0  0  0
    6.6901    1.0729   -5.6718 N   0  0  0  0  0
    5.8004    0.2440   -6.3027 C   0  0  0  0  0
    5.6959    0.3323   -7.5303 O   0  0  0  0  0
    4.9464   -0.7534   -5.6281 C   0  0  0  0  0
    4.9859   -2.0399   -6.2057 C   0  0  0  0  0
    4.1876   -3.0705   -5.7189 C   0  0  0  0  0
    3.3440   -2.8307   -4.6400 C   0  0  0  0  0
    3.2837   -1.5564   -4.0703 C   0  0  0  0  0
    4.0571   -0.4887   -4.5695 C   0  0  0  0  0
    3.8682    0.8343   -3.9867 C   0  0  0  0  0
    3.5817    1.0534   -2.6867 N   0  0  0  0  0
    3.5361    2.3963   -2.6769 N   0  0  0  0  0
    3.7368    2.9927   -3.8508 N   0  0  0  0  0
    3.9428    2.0006   -4.7046 N   0  0  0  0  0
    8.6768    5.6119   -0.1195 S   0  0  0  0  0
    9.7122    4.6682   -0.6547 O   0  0  0  0  0
    8.0677    6.6904   -1.4633 C   0  0  0  0  0
    9.1870    7.4648   -2.1153 C   0  0  0  0  0
   10.0068    6.8544   -3.0753 C   0  0  0  0  0
   11.0695    7.5557   -3.6508 C   0  0  0  0  0
   11.3376    8.8682   -3.2686 C   0  0  0  0  0
   10.5125    9.4933   -2.3338 C   0  0  0  0  0
    9.4445    8.7950   -1.7587 C   0  0  0  0  0
   12.4117    9.4465   -3.8879 O   0  0  0  0  0
   13.0492   10.4917   -3.1612 C   0  0  0  0  0
    3.3129   -0.9083    4.0350 H   0  0  0  0  0
    3.6670    0.7622    4.5086 H   0  0  0  0  0
    4.9952   -0.3802    4.2192 H   0  0  0  0  0
    3.0049    0.5786    2.0978 H   0  0  0  0  0
    4.3469   -0.5319    1.8125 H   0  0  0  0  0
    5.9679    1.2786    2.5004 H   0  0  0  0  0
    4.6117    2.3713    2.7640 H   0  0  0  0  0
    3.9385    1.9997    0.3267 H   0  0  0  0  0
    5.4106    1.0789    0.0954 H   0  0  0  0  0
    7.7386    1.4503    0.4442 H   0  0  0  0  0
    8.9619    2.5997   -0.0221 H   0  0  0  0  0
    8.4087    3.7647   -2.5205 H   0  0  0  0  0
    7.8279    3.2173   -4.7992 H   0  0  0  0  0
    6.6838   -0.7511   -3.5636 H   0  0  0  0  0
    7.1784   -0.1711   -1.2516 H   0  0  0  0  0
    6.9978    1.7895   -6.3214 H   0  0  0  0  0
    5.6308   -2.2270   -7.0644 H   0  0  0  0  0
    4.2156   -4.0481   -6.1889 H   0  0  0  0  0
    2.7128   -3.6303   -4.2572 H   0  0  0  0  0
    2.5943   -1.3891   -3.2427 H   0  0  0  0  0
    3.3580    2.9290   -1.8303 H   0  0  0  0  0
    7.3242    7.3759   -1.0435 H   0  0  0  0  0
    7.5626    6.0779   -2.2181 H   0  0  0  0  0
    9.8407    5.8198   -3.3679 H   0  0  0  0  0
   11.7021    7.0660   -4.3865 H   0  0  0  0  0
   10.6683   10.5261   -2.0438 H   0  0  0  0  0
    8.8170    9.3022   -1.0277 H   0  0  0  0  0
   13.9945   10.7178   -3.6633 H   0  0  0  0  0
   13.2810   10.1822   -2.1368 H   0  0  0  0  0
   12.4418   11.4021   -3.1704 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
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  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 31 33  1  0  0  0
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 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
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 40 41  1  0  0  0
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 41 70  1  0  0  0
 41 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL155554

>  <PubChem CID>
10370801

>  <Formula>
C29H30N8O3S

>  <Molecular Weight>
570.672000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=NNN=N4)S(=O)CC5=CC=C(C=C5)OC

>  <Isomeric SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=NNN=N4)S(=O)CC5=CC=C(C=C5)OC

>  <InChI Std. ID>
InChI=1S/C29H30N8O3S/c1-3-4-9-26-31-34-29(41(39)19-21-12-16-23(40-2)17-13-21)37(26)18-20-10-14-22(15-11-20)30-28(38)25-8-6-5-7-24(25)27-32-35-36-33-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,38)(H,32,33,35,36)

>  <InChI Key>
BQDLWBDJSHZVCH-UHFFFAOYSA-N

