
 CHEMBL139325

 85 90  0  0  0  0  0  0  0  0999 V2000
    2.7426    1.6269    4.2552 C   0  0  0  0  0
    3.1462    1.6723    2.7897 C   0  0  0  0  0
    4.1350    2.8033    2.5124 C   0  0  0  0  0
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    4.9882    5.2077    0.5592 N   0  0  0  0  0
    6.1082    6.0074    0.4720 N   0  0  0  0  0
    7.2539    5.2252    0.7301 C   0  0  0  0  0
    8.4124    5.5602    0.9222 O   0  0  0  0  0
    6.7809    3.9310    0.8683 N   0  0  0  0  0
    7.6311    2.7862    1.1546 C   0  0  0  0  0
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    8.4940    0.7508   -2.6214 C   0  0  0  0  0
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    5.9335    7.4154    0.4206 C   0  0  0  0  0
    6.9036    8.3457    0.0228 C   0  0  0  0  0
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    5.3931   10.1904    0.5512 C   0  0  0  0  0
    4.3941    9.2894    0.9136 C   0  0  0  0  0
    4.6720    7.9222    0.8212 C   0  0  0  0  0
    3.1660    9.8160    1.3805 N   0  0  0  0  0
    2.0767    9.0910    1.8459 C   0  0  0  0  0
    1.9837    7.8736    1.9049 O   0  0  0  0  0
    0.9293    9.8887    2.3682 C   0  0  0  0  0
    0.1490    9.3122    3.3826 C   0  0  0  0  0
   -0.9455    9.9972    3.9090 C   0  0  0  0  0
   -1.2716   11.2602    3.4206 C   0  0  0  0  0
   -0.5100   11.8341    2.4009 C   0  0  0  0  0
    0.5876   11.1504    1.8685 C   0  0  0  0  0
    8.3972    7.9291   -0.7384 Cl  0  0  0  0  0
    2.0451    0.8017    4.4302 H   0  0  0  0  0
    2.2492    2.5569    4.5556 H   0  0  0  0  0
    3.6149    1.4769    4.8992 H   0  0  0  0  0
    2.2477    1.8044    2.1757 H   0  0  0  0  0
    3.5937    0.7120    2.5094 H   0  0  0  0  0
    5.0346    2.6696    3.1255 H   0  0  0  0  0
    3.6928    3.7607    2.8176 H   0  0  0  0  0
    3.6177    3.0072    0.4196 H   0  0  0  0  0
    4.9797    1.9237    0.7181 H   0  0  0  0  0
    7.1061    2.1257    1.8532 H   0  0  0  0  0
    8.5485    3.1224    1.6513 H   0  0  0  0  0
    6.8407    0.2566    0.3493 H   0  0  0  0  0
    7.2962   -0.8506   -1.7706 H   0  0  0  0  0
    9.5348    2.6008   -3.0720 H   0  0  0  0  0
    9.2431    3.6106   -0.8991 H   0  0  0  0  0
    6.3403   -0.0978   -3.8865 H   0  0  0  0  0
    6.0593   -1.0968   -6.0870 H   0  0  0  0  0
    8.0149   -1.3921   -7.5879 H   0  0  0  0  0
   10.2381   -0.7051   -6.8418 H   0  0  0  0  0
   12.0124   -0.0182   -2.4116 H   0  0  0  0  0
   11.2903   -1.3001   -0.6872 H   0  0  0  0  0
   12.2315   -2.3391    1.3358 H   0  0  0  0  0
   13.7949   -4.2562    1.1457 H   0  0  0  0  0
   14.4546   -5.1050   -1.0782 H   0  0  0  0  0
    7.3826   10.4434   -0.2171 H   0  0  0  0  0
    5.2268   11.2633    0.5990 H   0  0  0  0  0
    3.9084    7.2052    1.1044 H   0  0  0  0  0
    3.1207   10.8223    1.4564 H   0  0  0  0  0
    0.3929    8.3211    3.7626 H   0  0  0  0  0
   -1.5443    9.5408    4.6929 H   0  0  0  0  0
   -2.1288   11.7925    3.8265 H   0  0  0  0  0
   -0.7832   12.8120    2.0111 H   0  0  0  0  0
    1.1355   11.6018    1.0470 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL139325

>  <PubChem CID>
10010311

>  <Formula>
C39H33Cl2N5O5S

>  <Molecular Weight>
754.683000

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

>  <XlogP>
8.1

>  <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)C6=CC=CC=C6)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)C6=CC=CC=C6)Cl

>  <InChI Std. ID>
InChI=1S/C39H33Cl2N5O5S/c1-2-3-17-36-43-46(34-24-29(22-23-33(34)41)42-37(47)28-11-5-4-6-12-28)39(49)45(36)25-26-18-20-27(21-19-26)30-13-8-10-16-35(30)52(50,51)44-38(48)31-14-7-9-15-32(31)40/h4-16,18-24H,2-3,17,25H2,1H3,(H,42,47)(H,44,48)

>  <InChI Key>
BBNLIOWRWDAPAV-UHFFFAOYSA-N

