
 CHEMBL2182050

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.3579    0.6842    3.6369 C   0  0  0  0  0
    2.1180    1.4015    2.3064 C   0  0  0  0  0
    0.7085    1.9846    2.2351 C   0  0  0  0  0
   -0.4075    1.1272    2.2951 C   0  0  0  0  0
   -1.7213    1.6255    2.2385 C   0  0  0  0  0
   -1.9162    3.0055    2.0953 C   0  0  0  0  0
   -0.8239    3.8661    2.0150 C   0  0  0  0  0
    0.4758    3.3602    2.0861 C   0  0  0  0  0
   -2.9148    0.7061    2.3365 C   0  0  0  0  0
   -3.7099    0.9991    3.4031 F   0  0  0  0  0
   -3.7194    0.7759    1.2403 F   0  0  0  0  0
   -2.5813   -0.6080    2.4716 F   0  0  0  0  0
    3.0964    2.4550    2.1682 O   0  0  0  0  0
    4.3090    2.0875    1.6785 C   0  0  0  0  0
    4.6098    0.9387    1.3987 O   0  0  0  0  0
    5.0635    3.2159    1.5172 N   0  0  0  0  0
    6.3197    3.2981    0.9312 C   0  0  0  0  0
    6.9521    4.4049    0.3703 C   0  0  0  0  0
    8.2106    4.0543   -0.0449 N   0  0  0  0  0
    8.3939    2.7749    0.2161 N   0  0  0  0  0
    7.2762    2.3063    0.8061 N   0  0  0  0  0
    7.3333    0.9659    1.3302 C   0  0  0  0  0
    6.4541    5.7593    0.1694 C   0  0  0  0  0
    5.1116    6.0558   -0.0788 C   0  0  0  0  0
    4.6987    7.3800   -0.3167 C   0  0  0  0  0
    5.6117    8.4504   -0.3532 C   0  0  0  0  0
    6.9606    8.1289   -0.1269 C   0  0  0  0  0
    7.3723    6.8154    0.1384 C   0  0  0  0  0
    5.1833    9.8491   -0.6199 C   0  0  0  0  0
    5.8705   10.9427   -0.0736 C   0  0  0  0  0
    5.4696   12.2681   -0.3102 C   0  0  0  0  0
    4.3414   12.5850   -1.0838 C   0  0  0  0  0
    3.6560   11.4848   -1.6302 C   0  0  0  0  0
    4.0722   10.1567   -1.4184 C   0  0  0  0  0
    3.8399   14.0320   -1.2889 C   0  0  0  0  0
    3.3486   14.7416   -0.0223 C   0  0  0  0  0
    4.5919   15.2286   -0.6959 C   0  0  0  0  0
    3.0765   14.3263   -2.5594 C   0  0  0  0  0
    1.8535   14.3522   -2.5686 O   0  0  0  0  0
    3.8638   14.5323   -3.6904 N   0  0  0  0  0
    3.3300   15.2343   -5.0872 S   0  0  0  0  0
    2.9033   16.5818   -4.7820 O   0  0  0  0  0
    4.3850   14.9959   -6.0494 O   0  0  0  0  0
    1.9204   14.2512   -5.5667 C   0  0  0  0  0
    3.3672    0.2616    3.6779 H   0  0  0  0  0
    1.6483   -0.1332    3.7993 H   0  0  0  0  0
    2.2749    1.3825    4.4773 H   0  0  0  0  0
    2.2129    0.6986    1.4680 H   0  0  0  0  0
   -0.2555    0.0515    2.3909 H   0  0  0  0  0
   -2.9246    3.4141    2.0461 H   0  0  0  0  0
   -0.9833    4.9358    1.8998 H   0  0  0  0  0
    1.3044    4.0616    2.0246 H   0  0  0  0  0
    4.5650    4.0767    1.6993 H   0  0  0  0  0
    6.9156    0.9512    2.3388 H   0  0  0  0  0
    8.3782    0.6438    1.3865 H   0  0  0  0  0
    6.8010    0.3025    0.6462 H   0  0  0  0  0
    4.3633    5.2709   -0.1363 H   0  0  0  0  0
    3.6378    7.5569   -0.4824 H   0  0  0  0  0
    7.7314    8.8953   -0.1747 H   0  0  0  0  0
    8.4333    6.6244    0.2981 H   0  0  0  0  0
    6.7299   10.7879    0.5760 H   0  0  0  0  0
    6.0552   13.0520    0.1625 H   0  0  0  0  0
    2.7613   11.6418   -2.2317 H   0  0  0  0  0
    3.4996    9.3653   -1.8975 H   0  0  0  0  0
    3.4460   14.2319    0.9298 H   0  0  0  0  0
    2.4540   15.3527   -0.0927 H   0  0  0  0  0
    4.5343   16.1837   -1.2120 H   0  0  0  0  0
    5.5334   15.0977   -0.1802 H   0  0  0  0  0
    4.8714   14.4125   -3.6483 H   0  0  0  0  0
    2.1728   13.1946   -5.4710 H   0  0  0  0  0
    1.6903   14.4827   -6.6091 H   0  0  0  0  0
    1.0658   14.5149   -4.9424 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
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  4 49  1  0  0  0
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  5  9  1  0  0  0
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  7 51  1  0  0  0
  8 52  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
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 37 67  1  0  0  0
 37 68  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
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 44 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182050

>  <PubChem CID>
71457481

>  <Formula>
C30H28F3N5O5S

>  <Molecular Weight>
627.639000

>  <IUPAC Name>
[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C1=CC(=CC=C1)C(F)(F)F)OC(=O)NC2=C(N=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)NS(=O)(=O)C

>  <Isomeric SMILES>
C[C@H](C1=CC(=CC=C1)C(F)(F)F)OC(=O)NC2=C(N=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C30H28F3N5O5S/c1-18(22-5-4-6-24(17-22)30(31,32)33)43-28(40)34-26-25(35-37-38(26)2)21-9-7-19(8-10-21)20-11-13-23(14-12-20)29(15-16-29)27(39)36-44(3,41)42/h4-14,17-18H,15-16H2,1-3H3,(H,34,40)(H,36,39)/t18-/m1/s1

>  <InChI Key>
IKJZZCLSUSZHFO-GOSISDBHSA-N

