
 CHEMBL98426

 79 82  0  0  0  0  0  0  0  0999 V2000
    4.3743   -0.2858    3.8721 C   0  0  0  0  0
    5.3610    0.3813    2.9272 C   0  0  0  0  0
    5.3657   -0.2984    1.5589 C   0  0  0  0  0
    6.3527    0.3709    0.6066 C   0  0  0  0  0
    6.3765   -0.2629   -0.7600 C   0  0  0  0  0
    5.6303   -1.2703   -1.1130 N   0  0  0  0  0
    5.9217   -1.4741   -2.4344 N   0  0  0  0  0
    6.9122   -0.5548   -2.8484 C   0  0  0  0  0
    7.3947   -0.3807   -3.9574 O   0  0  0  0  0
    7.1895    0.1972   -1.7294 N   0  0  0  0  0
    8.0907    1.3327   -1.7325 C   0  0  0  0  0
    9.5100    1.0408   -1.2902 C   0  0  0  0  0
    9.8905   -0.1116   -0.5947 C   0  0  0  0  0
   11.2073   -0.2787   -0.1315 C   0  0  0  0  0
   12.2112    0.6599   -0.4004 C   0  0  0  0  0
   11.8170    1.8051   -1.1219 C   0  0  0  0  0
   10.4940    2.0051   -1.5366 C   0  0  0  0  0
   13.6009    0.5467    0.1217 C   0  0  0  0  0
   14.1266    1.7063    0.7557 C   0  0  0  0  0
   15.4237    1.7754    1.2711 C   0  0  0  0  0
   16.2532    0.6733    1.1849 C   0  0  0  0  0
   15.7784   -0.4879    0.5853 C   0  0  0  0  0
   14.4643   -0.5726    0.0677 C   0  0  0  0  0
   14.0777   -2.1387   -0.7082 S   0  0  0  0  0
   13.0291   -1.9528   -1.6839 O   0  0  0  0  0
   15.3112   -2.7860   -1.1068 O   0  0  0  0  0
   13.3978   -3.0260    0.5340 N   0  0  0  0  0
   14.0734   -3.4594    1.6856 C   0  0  0  0  0
   15.2509   -3.1957    1.8990 O   0  0  0  0  0
   13.1764   -4.2640    2.6583 C   0  0  0  0  0
   13.4132   -4.0154    4.1780 C   0  0  0  0  0
   11.9030   -4.2118    4.3878 C   0  0  0  0  0
   11.7151   -3.8010    2.9158 C   0  0  0  0  0
    5.2499   -2.4569   -3.1991 C   0  0  0  0  0
    5.8515   -2.8828   -4.4026 C   0  0  0  0  0
    5.2835   -3.8678   -5.2130 C   0  0  0  0  0
    4.0925   -4.4628   -4.8384 C   0  0  0  0  0
    3.4714   -4.0574   -3.6609 C   0  0  0  0  0
    4.0174   -3.0421   -2.8319 C   0  0  0  0  0
    3.1862   -2.6658   -1.6240 C   0  0  0  0  0
    1.8527   -2.9298   -1.8353 F   0  0  0  0  0
    3.5046   -3.3890   -0.5131 F   0  0  0  0  0
    3.1867   -1.3528   -1.2663 F   0  0  0  0  0
   -3.6739    0.4132    1.0454 C   0  0  0  0  0
   -4.6370   -1.0623    0.8601 Cl  0  0  0  0  0
   -4.7285    1.8323    1.1677 Cl  0  0  0  0  0
   -2.6225    0.2969    2.4668 Cl  0  0  0  0  0
    4.6234   -1.3419    4.0173 H   0  0  0  0  0
    3.3540   -0.2244    3.4801 H   0  0  0  0  0
    4.3929    0.2057    4.8497 H   0  0  0  0  0
    6.3644    0.3418    3.3667 H   0  0  0  0  0
    5.0954    1.4393    2.8180 H   0  0  0  0  0
    4.3567   -0.2633    1.1293 H   0  0  0  0  0
    5.6247   -1.3581    1.6743 H   0  0  0  0  0
    7.3640    0.3330    1.0257 H   0  0  0  0  0
    6.0874    1.4277    0.4848 H   0  0  0  0  0
    7.6786    2.1038   -1.0725 H   0  0  0  0  0
    8.1176    1.7404   -2.7506 H   0  0  0  0  0
    9.1745   -0.9032   -0.3893 H   0  0  0  0  0
   11.4261   -1.1665    0.4500 H   0  0  0  0  0
   12.5443    2.5816   -1.3575 H   0  0  0  0  0
   10.2438    2.9281   -2.0577 H   0  0  0  0  0
   13.5077    2.5985    0.8581 H   0  0  0  0  0
   15.7787    2.6923    1.7342 H   0  0  0  0  0
   17.2649    0.7084    1.5805 H   0  0  0  0  0
   16.4498   -1.3460    0.5314 H   0  0  0  0  0
   12.4384   -3.2937    0.3460 H   0  0  0  0  0
   13.2239   -5.3376    2.4215 H   0  0  0  0  0
   13.7624   -3.0043    4.4197 H   0  0  0  0  0
   14.0562   -4.7409    4.6836 H   0  0  0  0  0
   11.6195   -5.2489    4.5996 H   0  0  0  0  0
   11.4379   -3.5558    5.1282 H   0  0  0  0  0
   10.9420   -4.3532    2.3744 H   0  0  0  0  0
   11.5476   -2.7266    2.7790 H   0  0  0  0  0
    6.8064   -2.4757   -4.7280 H   0  0  0  0  0
    5.7849   -4.1695   -6.1292 H   0  0  0  0  0
    3.6445   -5.2341   -5.4596 H   0  0  0  0  0
    2.5276   -4.5321   -3.3890 H   0  0  0  0  0
   -3.0445    0.5278    0.1593 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  2 52  1  0  0  0
  3  4  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  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 57  1  0  0  0
 11 58  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 14 15  2  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 61  1  0  0  0
 17 62  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 20 21  2  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  2  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 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 67  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 33  1  0  0  0
 30 31  1  0  0  0
 30 68  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 32 72  1  0  0  0
 33 73  1  0  0  0
 33 74  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 36 37  2  0  0  0
 36 76  1  0  0  0
 37 38  1  0  0  0
 37 77  1  0  0  0
 38 39  2  0  0  0
 38 78  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 44 47  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
 44 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98426

>  <PubChem CID>
44328044

>  <Formula>
C32H32Cl3F3N4O4S

>  <Molecular Weight>
732.037000

>  <IUPAC Name>
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclobutanecarboxamide;chloroform

>  <XlogP>
-10000

>  <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)C4CCC4)C5=CC=CC=C5C(F)(F)F.C(Cl)(Cl)Cl

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4CCC4)C5=CC=CC=C5C(F)(F)F.C(Cl)(Cl)Cl

>  <InChI Std. ID>
InChI=1S/C31H31F3N4O4S.CHCl3/c1-2-3-15-28-35-38(26-13-6-5-12-25(26)31(32,33)34)30(40)37(28)20-21-16-18-22(19-17-21)24-11-4-7-14-27(24)43(41,42)36-29(39)23-9-8-10-23;2-1(3)4/h4-7,11-14,16-19,23H,2-3,8-10,15,20H2,1H3,(H,36,39);1H

>  <InChI Key>
DAFWMVQKNLIDJK-UHFFFAOYSA-N

