
 CHEMBL319730

 87 91  0  0  0  0  0  0  0  0999 V2000
   10.1980    7.2699    0.8772 C   0  0  0  0  0
   10.4498    5.8038    1.1958 C   0  0  0  0  0
   10.1442    4.8992   -0.0041 C   0  0  0  0  0
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    9.5827    2.8713    1.3597 C   0  0  0  0  0
   10.0019    2.8112    2.5885 N   0  0  0  0  0
    8.9046    2.3939    3.3046 N   0  0  0  0  0
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    6.7247    1.6892    2.6707 O   0  0  0  0  0
    8.3106    2.4830    1.1793 N   0  0  0  0  0
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    6.0272    0.2858   -0.2149 C   0  0  0  0  0
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    3.8546    0.0213   -8.1822 C   0  0  0  0  0
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    3.6001    0.5042   -4.2405 Cl  0  0  0  0  0
    9.0366    2.1050    4.6783 C   0  0  0  0  0
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    8.2184    1.8512    6.9491 C   0  0  0  0  0
    9.4653    1.3768    7.3634 C   0  0  0  0  0
   10.5218    1.2847    6.4560 C   0  0  0  0  0
   10.3001    1.6639    5.1304 C   0  0  0  0  0
   11.7570    0.8093    6.9451 N   0  0  0  0  0
   12.9215    0.5900    6.2233 C   0  0  0  0  0
   13.0737    0.7424    5.0174 O   0  0  0  0  0
   14.0515    0.1117    7.1207 C   0  0  0  0  0
   15.3412   -0.1170    6.3510 C   0  0  0  0  0
    6.4893    2.9983    5.2905 Cl  0  0  0  0  0
   10.4039    7.8883    1.7569 H   0  0  0  0  0
    9.1558    7.4346    0.5851 H   0  0  0  0  0
   10.8437    7.6126    0.0629 H   0  0  0  0  0
    9.8224    5.5268    2.0500 H   0  0  0  0  0
   11.4941    5.6769    1.5039 H   0  0  0  0  0
   10.7443    5.2278   -0.8614 H   0  0  0  0  0
    9.0915    5.0174   -0.2862 H   0  0  0  0  0
   11.5043    3.3030    0.5516 H   0  0  0  0  0
   10.2998    2.8417   -0.6505 H   0  0  0  0  0
    8.0591    2.7599   -0.8854 H   0  0  0  0  0
    6.5915    2.8101    0.0873 H   0  0  0  0  0
    9.3532    0.3583   -0.8811 H   0  0  0  0  0
    8.9419   -2.0019   -1.3044 H   0  0  0  0  0
    4.7623   -1.4220   -0.4295 H   0  0  0  0  0
    5.2068    0.8955    0.1571 H   0  0  0  0  0
    6.5182   -5.9976   -3.4554 H   0  0  0  0  0
    5.3273   -7.0924   -1.6545 H   0  0  0  0  0
    5.5962   -3.5207    0.7031 H   0  0  0  0  0
    4.5016   -5.3521    1.6208 H   0  0  0  0  0
    5.2266   -6.8804    1.1441 H   0  0  0  0  0
    2.6017   -5.7422    0.0144 H   0  0  0  0  0
    2.7366   -7.0038    1.2533 H   0  0  0  0  0
    3.2888   -7.3222   -0.3939 H   0  0  0  0  0
    6.2006   -3.4317   -5.6465 H   0  0  0  0  0
    6.3122   -2.1687   -7.3978 H   0  0  0  0  0
    5.1120   -1.2824   -9.3432 H   0  0  0  0  0
    3.3518    0.4404   -9.0513 H   0  0  0  0  0
    2.7390    1.2154   -6.7888 H   0  0  0  0  0
    7.4201    1.9550    7.6809 H   0  0  0  0  0
    9.5947    1.0990    8.4058 H   0  0  0  0  0
   11.1011    1.5902    4.4005 H   0  0  0  0  0
   11.7900    0.5883    7.9320 H   0  0  0  0  0
   13.7431   -0.8224    7.6027 H   0  0  0  0  0
   14.2202    0.8654    7.8976 H   0  0  0  0  0
   15.2083   -0.8848    5.5814 H   0  0  0  0  0
   16.1370   -0.4442    7.0269 H   0  0  0  0  0
   15.6707    0.8014    5.8534 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL319730

>  <PubChem CID>
19939418

>  <Formula>
C37H37Cl2N5O5S

>  <Molecular Weight>
734.693000

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

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C37H37Cl2N5O5S/c1-4-7-12-34-41-44(32-22-27(18-19-31(32)39)40-35(45)6-3)37(47)43(34)23-25-13-16-26(17-14-25)29-21-24(5-2)15-20-33(29)50(48,49)42-36(46)28-10-8-9-11-30(28)38/h8-11,13-22H,4-7,12,23H2,1-3H3,(H,40,45)(H,42,46)

>  <InChI Key>
AEPYFWHKXWJXGU-UHFFFAOYSA-N

