
 CHEMBL341934

 84 88  0  0  0  0  0  0  0  0999 V2000
    4.1486    2.4969    3.9171 C   0  0  0  0  0
    5.0184    2.3102    2.6854 C   0  0  0  0  0
    5.1491    3.5981    1.8683 C   0  0  0  0  0
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    5.4530    5.6052   -0.2283 N   0  0  0  0  0
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    7.1591    5.8698   -1.7186 C   0  0  0  0  0
    7.8149    6.2217   -2.6880 O   0  0  0  0  0
    7.3246    4.6846   -1.0335 N   0  0  0  0  0
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    6.0519    8.8044   -1.9686 C   0  0  0  0  0
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    3.2470    8.7522   -2.0904 C   0  0  0  0  0
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    1.8390    8.6496   -2.1736 N   0  0  0  0  0
    1.0356    9.3586   -3.0472 C   0  0  0  0  0
    1.4469   10.1300   -3.9146 O   0  0  0  0  0
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    7.7540    9.0383   -1.7545 Cl  0  0  0  0  0
    4.0700    1.5538    4.4680 H   0  0  0  0  0
    3.1382    2.8147    3.6424 H   0  0  0  0  0
    4.5769    3.2463    4.5902 H   0  0  0  0  0
    4.5883    1.5195    2.0593 H   0  0  0  0  0
    6.0109    1.9670    3.0007 H   0  0  0  0  0
    5.5368    4.4053    2.5021 H   0  0  0  0  0
    4.1594    3.9157    1.5183 H   0  0  0  0  0
    5.6897    2.5827    0.0441 H   0  0  0  0  0
    7.0632    3.0544    1.0525 H   0  0  0  0  0
    8.7236    3.2712   -0.4263 H   0  0  0  0  0
    9.2132    4.2370   -1.8177 H   0  0  0  0  0
    7.9081    1.0408   -0.8448 H   0  0  0  0  0
    6.9318   -0.6265   -2.3282 H   0  0  0  0  0
    6.5583    2.3670   -5.4157 H   0  0  0  0  0
    7.6983    3.9619   -4.0092 H   0  0  0  0  0
    4.5688   -0.5590   -3.0590 H   0  0  0  0  0
    3.0550   -2.1715   -4.0803 H   0  0  0  0  0
    3.3526   -2.8437   -6.4507 H   0  0  0  0  0
    5.1844   -1.8960   -7.7723 H   0  0  0  0  0
    8.9978    0.5523   -6.0269 H   0  0  0  0  0
   10.9452    0.8477   -6.8205 H   0  0  0  0  0
   13.2314    1.2547   -6.0497 H   0  0  0  0  0
   14.5596   -0.5832   -5.0433 H   0  0  0  0  0
   13.5716   -2.8322   -4.7965 H   0  0  0  0  0
    5.8651   10.8035   -2.7746 H   0  0  0  0  0
    3.4372   10.7461   -2.9260 H   0  0  0  0  0
    3.4189    6.7951   -1.1942 H   0  0  0  0  0
    1.4289    7.8659   -1.6870 H   0  0  0  0  0
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   -0.6105    8.1899   -0.9767 H   0  0  0  0  0
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   -2.9126    8.9228   -1.6274 H   0  0  0  0  0
   -2.8272    7.1785   -1.3274 H   0  0  0  0  0
   -2.8814    7.7877   -2.9908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
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  5 10  1  0  0  0
  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL341934

>  <PubChem CID>
10439862

>  <Formula>
C36H35Cl2N5O5S

>  <Molecular Weight>
720.666000

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

>  <XlogP>
7.3

>  <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=C(C=CC(=C5)NC(=O)CCC)Cl

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

>  <InChI Std. ID>
InChI=1S/C36H35Cl2N5O5S/c1-3-5-15-33-40-43(31-22-26(20-21-30(31)38)39-34(44)10-4-2)36(46)42(33)23-24-16-18-25(19-17-24)27-11-7-9-14-32(27)49(47,48)41-35(45)28-12-6-8-13-29(28)37/h6-9,11-14,16-22H,3-5,10,15,23H2,1-2H3,(H,39,44)(H,41,45)

>  <InChI Key>
CFQAEPBVILLRIS-UHFFFAOYSA-N

