
 SCHEMBL6928123

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.0820   -0.5726    6.2543 C   0  0  0  0  0
    4.6011    0.3862    7.1404 C   0  0  0  0  0
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    6.1036    1.4932    3.2970 C   0  0  0  0  0
    5.6412    0.9933    2.1649 N   0  0  0  0  0
    6.4802    1.4959    1.2022 C   0  0  0  0  0
    7.4163    2.3279    1.6760 N   0  0  0  0  0
    7.2099    2.2546    3.0060 N   0  0  0  0  0
    8.2014    2.8179    3.8897 C   0  0  0  0  0
    9.3519    1.8728    4.0320 C   0  0  0  0  0
    9.3135    0.7609    4.5432 O   0  0  0  0  0
   10.5087    2.3541    3.5399 O   0  0  0  0  0
    6.3987    1.0993   -0.2337 C   0  0  0  0  0
    7.3103    0.0032   -0.4830 N   0  0  0  0  0
    8.6714    0.1234   -0.7323 C   0  0  0  0  0
    9.3158    1.1407   -0.9361 O   0  0  0  0  0
    9.1599   -1.1655   -0.7450 N   0  0  0  0  0
    8.0816   -1.9649   -0.5132 C   0  0  0  0  0
    6.9600   -1.3204   -0.3545 N   0  0  0  0  0
    8.1437   -3.4357   -0.4841 C   0  0  0  0  0
    9.0990   -4.1255    0.2663 C   0  0  0  0  0
    9.0990   -5.5245    0.2751 C   0  0  0  0  0
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    8.1281   -7.9455   -0.4213 Cl  0  0  0  0  0
   10.5464   -1.4631   -1.0728 C   0  0  0  0  0
   10.7645   -1.9787   -2.4970 C   0  0  0  0  0
   10.5589   -0.8814   -3.5455 C   0  0  0  0  0
   10.8948   -1.3710   -4.7671 F   0  0  0  0  0
    9.2726   -0.4854   -3.6166 F   0  0  0  0  0
   11.3359    0.1956   -3.3203 F   0  0  0  0  0
   12.0881   -2.5594   -2.5607 O   0  0  0  0  0
    4.9841    3.8051    5.1199 Cl  0  0  0  0  0
    5.0718   -1.6253    6.5273 H   0  0  0  0  0
    4.2162    0.0850    8.1118 H   0  0  0  0  0
    4.2011    2.4717    7.4653 H   0  0  0  0  0
    5.9332   -0.9454    4.3147 H   0  0  0  0  0
    7.7760    3.0127    4.8773 H   0  0  0  0  0
    8.5267    3.7775    3.4701 H   0  0  0  0  0
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    6.6787    1.9429   -0.8739 H   0  0  0  0  0
    5.3843    0.7823   -0.4953 H   0  0  0  0  0
    9.8248   -3.5974    0.8781 H   0  0  0  0  0
    9.8440   -6.0609    0.8580 H   0  0  0  0  0
    6.3866   -6.0859   -1.7098 H   0  0  0  0  0
    6.3851   -3.6134   -1.7344 H   0  0  0  0  0
   10.9192   -2.2042   -0.3608 H   0  0  0  0  0
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   10.0687   -2.7959   -2.7113 H   0  0  0  0  0
   12.3209   -2.6541   -3.5061 H   0  0  0  0  0
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  1  6  1  0  0  0
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  2  3  1  0  0  0
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  5  7  1  0  0  0
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  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL6928123

>  <PubChem CID>
53378731

>  <Formula>
C22H17Cl2F3N6O4

>  <Molecular Weight>
557.311000

>  <IUPAC Name>
2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=NC(=NN2CC(=O)O)CN3C(=O)N(C(=N3)C4=CC=C(C=C4)Cl)CC(C(F)(F)F)O)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=NC(=NN2CC(=O)O)CN3C(=O)N(C(=N3)C4=CC=C(C=C4)Cl)C[C@@H](C(F)(F)F)O)Cl

>  <InChI Std. ID>
InChI=1S/C22H17Cl2F3N6O4/c23-13-7-5-12(6-8-13)19-30-33(21(37)31(19)9-16(34)22(25,26)27)10-17-28-20(32(29-17)11-18(35)36)14-3-1-2-4-15(14)24/h1-8,16,34H,9-11H2,(H,35,36)/t16-/m0/s1

>  <InChI Key>
BWMSBDDWGDIHBZ-INIZCTEOSA-N

