
 CHEMBL140619

 87 91  0  0  0  0  0  0  0  0999 V2000
    3.8371    0.1187   -1.2230 C   0  0  0  0  0
    3.1381    1.0284   -0.2270 C   0  0  0  0  0
    3.5646    2.4911   -0.3878 C   0  0  0  0  0
    2.9982    3.3320    0.7515 C   0  0  0  0  0
    3.5450    4.7348    0.8827 C   0  0  0  0  0
    2.7360    5.7532    0.7970 N   0  0  0  0  0
    3.5427    6.8531    0.9581 N   0  0  0  0  0
    4.8730    6.4418    1.1410 C   0  0  0  0  0
    5.8766    7.1276    1.2735 O   0  0  0  0  0
    4.8289    5.0594    1.1187 N   0  0  0  0  0
    6.0248    4.2616    1.3477 C   0  0  0  0  0
    6.2950    3.9683    2.8055 C   0  0  0  0  0
    7.5677    4.1618    3.3555 C   0  0  0  0  0
    7.8295    3.8548    4.7027 C   0  0  0  0  0
    6.8138    3.4355    5.5653 C   0  0  0  0  0
    5.5555    3.2014    4.9818 C   0  0  0  0  0
    5.3079    3.4367    3.6316 C   0  0  0  0  0
    6.9701    3.1813    7.0177 C   0  0  0  0  0
    6.4943    1.9198    7.4737 C   0  0  0  0  0
    6.3713    1.5929    8.8253 C   0  0  0  0  0
    6.7492    2.5126    9.7851 C   0  0  0  0  0
    7.2718    3.7391    9.3836 C   0  0  0  0  0
    7.3903    4.0891    8.0146 C   0  0  0  0  0
    8.1513    5.6828    7.7433 S   0  0  0  0  0
    9.0580    5.8984    8.8594 O   0  0  0  0  0
    8.6619    5.8542    6.4071 O   0  0  0  0  0
    6.9488    6.7943    7.9905 N   0  0  0  0  0
    5.7823    6.9304    7.2450 C   0  0  0  0  0
    5.4089    6.0938    6.4404 O   0  0  0  0  0
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    4.1352    8.5449    6.3952 C   0  0  0  0  0
    3.3816    9.7176    6.4464 C   0  0  0  0  0
    3.4715   10.5448    7.5606 C   0  0  0  0  0
    4.3058   10.1982    8.6205 C   0  0  0  0  0
    5.0639    9.0193    8.5785 C   0  0  0  0  0
    6.0119    8.6861    9.9875 Cl  0  0  0  0  0
    3.0161    8.1466    0.7637 C   0  0  0  0  0
    3.8509    9.2499    0.5375 C   0  0  0  0  0
    3.3176   10.4905    0.1651 C   0  0  0  0  0
    1.9327   10.6624    0.1414 C   0  0  0  0  0
    1.0886    9.5948    0.4421 C   0  0  0  0  0
    1.6273    8.3398    0.7265 C   0  0  0  0  0
    4.2238   11.5131   -0.1886 N   0  0  0  0  0
    3.9333   12.5923   -1.0045 C   0  0  0  0  0
    2.8904   12.7685   -1.6282 O   0  0  0  0  0
    5.0756   13.5814   -1.1164 C   0  0  0  0  0
    5.9726   13.2966   -2.3180 C   0  0  0  0  0
    7.0529   14.3735   -2.4412 C   0  0  0  0  0
    7.9561   14.1531   -3.6433 C   0  0  0  0  0
    3.4429   -0.8993   -1.1453 H   0  0  0  0  0
    4.9128    0.0782   -1.0217 H   0  0  0  0  0
    3.6900    0.4672   -2.2494 H   0  0  0  0  0
    3.3708    0.6765    0.7858 H   0  0  0  0  0
    2.0527    0.9468   -0.3548 H   0  0  0  0  0
    3.2078    2.8828   -1.3478 H   0  0  0  0  0
    4.6524    2.5416   -0.4317 H   0  0  0  0  0
    3.1337    2.8175    1.7028 H   0  0  0  0  0
    1.9114    3.4103    0.6108 H   0  0  0  0  0
    6.8744    4.8068    0.9181 H   0  0  0  0  0
    5.9580    3.3092    0.8249 H   0  0  0  0  0
    8.3757    4.5707    2.7515 H   0  0  0  0  0
    8.8456    3.9889    5.0658 H   0  0  0  0  0
    4.7280    2.8391    5.5899 H   0  0  0  0  0
    4.3162    3.2171    3.2656 H   0  0  0  0  0
    6.1702    1.1726    6.7475 H   0  0  0  0  0
    5.9647    0.6280    9.1168 H   0  0  0  0  0
    6.6498    2.2776   10.8415 H   0  0  0  0  0
    7.5863    4.4356   10.1603 H   0  0  0  0  0
    7.1866    7.4370    8.7402 H   0  0  0  0  0
    4.0660    7.9097    5.5049 H   0  0  0  0  0
    2.7291    9.9877    5.6167 H   0  0  0  0  0
    2.8885   11.4630    7.6039 H   0  0  0  0  0
    4.3609   10.8545    9.4870 H   0  0  0  0  0
    4.9292    9.1293    0.5575 H   0  0  0  0  0
    1.4870   11.6230   -0.1018 H   0  0  0  0  0
    0.0105    9.7351    0.4265 H   0  0  0  0  0
    0.9507    7.5100    0.9178 H   0  0  0  0  0
    5.2008   11.3416    0.0169 H   0  0  0  0  0
    5.6624   13.5709   -0.1905 H   0  0  0  0  0
    4.6324   14.5810   -1.1964 H   0  0  0  0  0
    5.3707   13.2669   -3.2352 H   0  0  0  0  0
    6.4367   12.3079   -2.2160 H   0  0  0  0  0
    7.6649   14.3870   -1.5317 H   0  0  0  0  0
    6.5827   15.3602   -2.5278 H   0  0  0  0  0
    8.4710   13.1898   -3.5788 H   0  0  0  0  0
    8.7156   14.9406   -3.6912 H   0  0  0  0  0
    7.3839   14.1792   -4.5759 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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  5 10  1  0  0  0
  5  6  2  0  0  0
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  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 49 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL140619

>  <PubChem CID>
10484866

>  <Formula>
C37H38ClN5O5S

>  <Molecular Weight>
700.251000

>  <IUPAC Name>
N-[2-[4-[[3-butyl-5-oxo-1-[3-(pentanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4Cl)C5=CC(=CC=C5)NC(=O)CCCC

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4Cl)C5=CC(=CC=C5)NC(=O)CCCC

>  <InChI Std. ID>
InChI=1S/C37H38ClN5O5S/c1-3-5-18-34-40-43(29-13-11-12-28(24-29)39-35(44)19-6-4-2)37(46)42(34)25-26-20-22-27(23-21-26)30-14-8-10-17-33(30)49(47,48)41-36(45)31-15-7-9-16-32(31)38/h7-17,20-24H,3-6,18-19,25H2,1-2H3,(H,39,44)(H,41,45)

>  <InChI Key>
BJEMGANDAVKDDB-UHFFFAOYSA-N

