
 CHEMBL94582

 64 67  0  0  0  0  0  0  0  0999 V2000
    4.0404    4.2100    5.4253 C   0  0  0  0  0
    3.6699    3.1951    4.3545 C   0  0  0  0  0
    4.1758    3.6333    2.9835 C   0  0  0  0  0
    3.7650    2.6584    1.8783 C   0  0  0  0  0
    4.2856    3.1730    0.5669 C   0  0  0  0  0
    3.6365    4.0619   -0.1261 N   0  0  0  0  0
    4.4598    4.3603   -1.1814 N   0  0  0  0  0
    5.6494    3.6120   -1.0610 C   0  0  0  0  0
    6.6472    3.6136   -1.7690 O   0  0  0  0  0
    5.4812    2.8389    0.0670 N   0  0  0  0  0
    6.4901    1.9361    0.5860 C   0  0  0  0  0
    6.3537    0.5056    0.1067 C   0  0  0  0  0
    6.1453    0.1984   -1.2437 C   0  0  0  0  0
    6.1603   -1.1283   -1.6889 C   0  0  0  0  0
    6.4094   -2.1901   -0.8061 C   0  0  0  0  0
    6.5965   -1.8812    0.5490 C   0  0  0  0  0
    6.5648   -0.5548    0.9997 C   0  0  0  0  0
    6.6006   -3.5607   -1.3167 C   0  0  0  0  0
    7.6598   -3.7737   -2.2278 C   0  0  0  0  0
    7.9634   -5.0413   -2.7293 C   0  0  0  0  0
    7.2269   -6.1420   -2.3166 C   0  0  0  0  0
    6.1784   -5.9707   -1.4157 C   0  0  0  0  0
    5.8486   -4.6869   -0.9341 C   0  0  0  0  0
    4.4219   -4.5204    0.1148 S   0  0  0  0  0
    4.8873   -4.6349    1.4808 O   0  0  0  0  0
    3.5875   -3.4321   -0.3307 O   0  0  0  0  0
    3.5471   -5.9049   -0.1611 N   0  0  0  0  0
    2.6829   -6.2042   -1.2417 C   0  0  0  0  0
    2.0079   -7.2258   -1.1167 O   0  0  0  0  0
    2.6211   -5.3347   -2.5218 C   0  0  0  0  0
    2.6838   -6.1165   -3.6413 F   0  0  0  0  0
    1.4565   -4.6365   -2.6174 F   0  0  0  0  0
    3.6359   -4.4426   -2.6650 F   0  0  0  0  0
    4.1340    5.3916   -2.1028 C   0  0  0  0  0
    5.1396    5.8885   -2.9570 C   0  0  0  0  0
    4.9023    6.9344   -3.8568 C   0  0  0  0  0
    3.6441    7.5111   -3.9354 C   0  0  0  0  0
    2.6238    7.0328   -3.1199 C   0  0  0  0  0
    2.8547    5.9829   -2.2122 C   0  0  0  0  0
    1.4479    5.4752   -1.3328 Cl  0  0  0  0  0
    3.6792    3.8798    6.4042 H   0  0  0  0  0
    3.5931    5.1863    5.2111 H   0  0  0  0  0
    5.1256    4.3372    5.4876 H   0  0  0  0  0
    2.5800    3.0782    4.3319 H   0  0  0  0  0
    4.0980    2.2203    4.6153 H   0  0  0  0  0
    5.2686    3.7309    3.0082 H   0  0  0  0  0
    3.7839    4.6322    2.7517 H   0  0  0  0  0
    2.6731    2.5859    1.8197 H   0  0  0  0  0
    4.1561    1.6567    2.0785 H   0  0  0  0  0
    6.4404    1.9663    1.6798 H   0  0  0  0  0
    7.4815    2.3002    0.2925 H   0  0  0  0  0
    6.0054    0.9860   -1.9815 H   0  0  0  0  0
    6.0128   -1.3229   -2.7502 H   0  0  0  0  0
    6.8143   -2.6687    1.2691 H   0  0  0  0  0
    6.7462   -0.3613    2.0556 H   0  0  0  0  0
    8.2776   -2.9331   -2.5461 H   0  0  0  0  0
    8.7860   -5.1642   -3.4296 H   0  0  0  0  0
    7.4702   -7.1321   -2.6937 H   0  0  0  0  0
    5.6346   -6.8560   -1.0990 H   0  0  0  0  0
    3.4789   -6.5135    0.6520 H   0  0  0  0  0
    6.1511    5.4925   -2.9316 H   0  0  0  0  0
    5.7098    7.2960   -4.4889 H   0  0  0  0  0
    3.4543    8.3246   -4.6308 H   0  0  0  0  0
    1.6345    7.4790   -3.1971 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
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 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
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 28 29  2  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 61  1  0  0  0
 36 37  2  0  0  0
 36 62  1  0  0  0
 37 38  1  0  0  0
 37 63  1  0  0  0
 38 39  2  0  0  0
 38 64  1  0  0  0
 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL94582

>  <PubChem CID>
10054188

>  <Formula>
C27H24ClF3N4O4S

>  <Molecular Weight>
593.018000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C27H24ClF3N4O4S/c1-2-3-12-24-32-35(22-10-6-5-9-21(22)28)26(37)34(24)17-18-13-15-19(16-14-18)20-8-4-7-11-23(20)40(38,39)33-25(36)27(29,30)31/h4-11,13-16H,2-3,12,17H2,1H3,(H,33,36)

>  <InChI Key>
ACIJKSZKWJVCPE-UHFFFAOYSA-N

