
 SCHEMBL255943

 63 65  0  0  0  0  0  0  0  0999 V2000
   -1.4650   -1.8871    0.7317 C   0  0  0  0  0
   -0.6743   -1.1028    1.5704 C   0  0  0  0  0
   -0.1084    0.1010    1.1171 C   0  0  0  0  0
   -0.3500    0.4931   -0.2095 C   0  0  0  0  0
   -1.1382   -0.2953   -1.0681 C   0  0  0  0  0
   -1.6981   -1.4851   -0.5806 C   0  0  0  0  0
   -1.4151    0.1332   -2.4885 C   0  0  0  0  0
   -1.0879   -0.8263   -3.3984 F   0  0  0  0  0
   -2.7304    0.4159   -2.7003 F   0  0  0  0  0
   -0.7292    1.2495   -2.8640 F   0  0  0  0  0
    0.6542    0.9781    2.1160 C   0  0  0  0  0
    1.9441    1.5963    1.5293 C   0  0  0  0  0
    2.6875    2.4706    2.4244 N   0  0  0  0  0
    3.1249    2.0788    3.6778 C   0  0  0  0  0
    2.8019    1.0124    4.1951 O   0  0  0  0  0
    3.8835    3.1529    4.4518 C   0  0  0  0  0
    4.8457    3.8330    3.6099 N   0  0  0  0  0
    4.9403    5.1955    3.3676 C   0  0  0  0  0
    4.1609    6.0621    3.7308 O   0  0  0  0  0
    6.0903    5.3709    2.6256 N   0  0  0  0  0
    6.6474    4.1230    2.5474 C   0  0  0  0  0
    5.9295    3.1850    3.0959 N   0  0  0  0  0
    7.9347    3.7962    1.9009 C   0  0  0  0  0
    8.0184    2.5707    1.2197 C   0  0  0  0  0
    9.2221    2.1587    0.6440 C   0  0  0  0  0
   10.3476    2.9703    0.7511 C   0  0  0  0  0
   10.2815    4.1802    1.4427 C   0  0  0  0  0
    9.0793    4.5872    2.0333 C   0  0  0  0  0
   11.8338    2.4664    0.0486 Cl  0  0  0  0  0
    6.6414    6.6662    2.2179 C   0  0  0  0  0
    5.6812    7.7850    1.7726 C   0  0  0  0  0
    4.8440    7.3771    0.5591 C   0  0  0  0  0
    4.0637    6.3032    0.8032 F   0  0  0  0  0
    4.0453    8.3834    0.1425 F   0  0  0  0  0
    5.6565    7.0564   -0.4779 F   0  0  0  0  0
    4.9414    8.3289    2.8757 O   0  0  0  0  0
   -0.2976    2.0454    2.6922 C   0  0  0  0  0
   -1.2967    1.3989    3.5092 O   0  0  0  0  0
   -1.0709    1.4031    4.8406 C   0  0  0  0  0
   -0.1985    2.0081    5.4343 O   0  0  0  0  0
   -1.9641    0.5928    5.4523 N   0  0  0  0  0
   -1.9097   -2.8048    1.1088 H   0  0  0  0  0
   -0.5216   -1.4239    2.5999 H   0  0  0  0  0
    0.0499    1.4324   -0.5873 H   0  0  0  0  0
   -2.3274   -2.0985   -1.2238 H   0  0  0  0  0
    0.9500    0.3118    2.9348 H   0  0  0  0  0
    1.7189    2.2107    0.6513 H   0  0  0  0  0
    2.6283    0.8023    1.2064 H   0  0  0  0  0
    3.2124    3.2315    2.0068 H   0  0  0  0  0
    4.4293    2.6867    5.2781 H   0  0  0  0  0
    3.1647    3.8730    4.8547 H   0  0  0  0  0
    7.1486    1.9185    1.1497 H   0  0  0  0  0
    9.2745    1.2022    0.1299 H   0  0  0  0  0
   11.1700    4.7988    1.5445 H   0  0  0  0  0
    9.0745    5.4986    2.6222 H   0  0  0  0  0
    7.3466    6.4895    1.4007 H   0  0  0  0  0
    7.2121    7.0237    3.0838 H   0  0  0  0  0
    6.3133    8.6194    1.4442 H   0  0  0  0  0
    4.3567    7.6227    3.2343 H   0  0  0  0  0
   -0.8295    2.5741    1.8934 H   0  0  0  0  0
    0.2375    2.8078    3.2679 H   0  0  0  0  0
   -2.5756    0.0228    4.8905 H   0  0  0  0  0
   -1.8465    0.4089    6.4373 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 45  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
 11 37  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 30  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 59  1  0  0  0
 37 38  1  0  0  0
 37 60  1  0  0  0
 37 61  1  0  0  0
 38 39  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 62  1  0  0  0
 41 63  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL255943

>  <PubChem CID>
56848488

>  <Formula>
C24H22ClF6N5O5

>  <Molecular Weight>
609.910000

>  <IUPAC Name>
[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] carbamate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=CC(=C1)C(F)(F)F)C(CNC(=O)CN2C(=O)N(C(=N2)C3=CC=C(C=C3)Cl)CC(C(F)(F)F)O)COC(=O)N

>  <Isomeric SMILES>
C1=CC(=CC(=C1)C(F)(F)F)C(CNC(=O)CN2C(=O)N(C(=N2)C3=CC=C(C=C3)Cl)C[C@@H](C(F)(F)F)O)COC(=O)N

>  <InChI Std. ID>
InChI=1S/C24H22ClF6N5O5/c25-17-6-4-13(5-7-17)20-34-36(22(40)35(20)10-18(37)24(29,30)31)11-19(38)33-9-15(12-41-21(32)39)14-2-1-3-16(8-14)23(26,27)28/h1-8,15,18,37H,9-12H2,(H2,32,39)(H,33,38)/t15?,18-/m0/s1

>  <InChI Key>
CEZYTGSBHUQSDR-PKHIMPSTSA-N

