
 CHEMBL518675

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.0671    4.3028   -4.9419 C   0  0  0  0  0
    3.9578    5.0003   -3.5813 C   0  0  0  0  0
    2.6474    5.7805   -3.5166 C   0  0  0  0  0
    4.1084    3.9555   -2.4539 C   0  0  0  0  0
    4.1705    4.5310   -1.0263 C   0  0  0  0  0
    2.7760    4.5434   -0.3796 C   0  0  0  0  0
    1.8750    5.3391   -0.5902 O   0  0  0  0  0
    2.5301    3.4629    0.3996 O   0  0  0  0  0
    5.0299    3.6560   -0.2098 N   0  0  0  0  0
    6.0633    3.9400    0.6458 C   0  0  0  0  0
    6.5493    3.0052    1.2849 O   0  0  0  0  0
    6.6224    5.2954    0.7455 C   0  0  0  0  0
    5.9208    6.4253    0.5834 N   0  0  0  0  0
    6.8292    7.4360    0.6678 N   0  0  0  0  0
    8.0820    6.9730    1.0708 C   0  0  0  0  0
    7.9519    5.5963    1.1152 C   0  0  0  0  0
    9.2573    7.7761    1.4521 C   0  0  0  0  0
    9.1180    8.8471    2.3488 C   0  0  0  0  0
   10.2174    9.6335    2.6979 C   0  0  0  0  0
   11.4726    9.3523    2.1676 C   0  0  0  0  0
   11.6384    8.2756    1.2973 C   0  0  0  0  0
   10.5445    7.4725    0.9527 C   0  0  0  0  0
   10.6467    6.4350    0.0611 O   0  0  0  0  0
   11.8043    5.6228    0.1951 C   0  0  0  0  0
   11.5705    4.4387   -0.4123 F   0  0  0  0  0
   12.8619    6.2029   -0.4109 F   0  0  0  0  0
   12.1023    5.3791    1.4888 F   0  0  0  0  0
    6.3730    8.7648    0.4352 C   0  0  0  0  0
    7.1235    9.7409   -0.2726 C   0  0  0  0  0
    8.2983    9.5026   -1.0335 C   0  0  0  0  0
    8.9759   10.5399   -1.6727 C   0  0  0  0  0
    8.4729   11.8281   -1.5901 C   0  0  0  0  0
    7.2894   12.0741   -0.9029 C   0  0  0  0  0
    6.5979   11.0551   -0.2662 C   0  0  0  0  0
    5.4320   11.3777    0.3157 N   0  0  0  0  0
    4.7045   10.4007    0.8895 C   0  0  0  0  0
    5.1210    9.0917    0.9698 C   0  0  0  0  0
    9.2989   13.1204   -2.3693 Cl  0  0  0  0  0
    5.0301    3.7912   -5.0414 H   0  0  0  0  0
    3.9917    5.0273   -5.7599 H   0  0  0  0  0
    3.2722    3.5604   -5.0723 H   0  0  0  0  0
    4.7857    5.7170   -3.5090 H   0  0  0  0  0
    1.7874    5.1092   -3.4202 H   0  0  0  0  0
    2.5026    6.3826   -4.4202 H   0  0  0  0  0
    2.6486    6.4756   -2.6726 H   0  0  0  0  0
    5.0429    3.4103   -2.6499 H   0  0  0  0  0
    3.3042    3.2115   -2.5289 H   0  0  0  0  0
    4.5564    5.5468   -1.0444 H   0  0  0  0  0
    1.6020    3.5907    0.6878 H   0  0  0  0  0
    4.6668    2.7236   -0.0499 H   0  0  0  0  0
    8.7155    4.8807    1.3921 H   0  0  0  0  0
    8.1511    9.0872    2.7856 H   0  0  0  0  0
   10.0913   10.4711    3.3804 H   0  0  0  0  0
   12.3253    9.9744    2.4302 H   0  0  0  0  0
   12.6296    8.0999    0.8878 H   0  0  0  0  0
    8.6898    8.4963   -1.1590 H   0  0  0  0  0
    9.8825   10.3317   -2.2344 H   0  0  0  0  0
    6.8800   13.0813   -0.8718 H   0  0  0  0  0
    3.7545   10.7157    1.3120 H   0  0  0  0  0
    4.5025    8.3616    1.4836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
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 12 13  2  0  0  0
 13 14  1  0  0  0
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 37 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL518675

>  <PubChem CID>
44157044

>  <Formula>
C26H22ClF3N4O4

>  <Molecular Weight>
546.931000

>  <IUPAC Name>
(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-[2-(trifluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]-4-methylpentanoic acid

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C1=NN(C(=C1)C2=CC=CC=C2OC(F)(F)F)C3=C4C=CC(=CC4=NC=C3)Cl

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)C1=NN(C(=C1)C2=CC=CC=C2OC(F)(F)F)C3=C4C=CC(=CC4=NC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C26H22ClF3N4O4/c1-14(2)11-20(25(36)37)32-24(35)19-13-22(17-5-3-4-6-23(17)38-26(28,29)30)34(33-19)21-9-10-31-18-12-15(27)7-8-16(18)21/h3-10,12-14,20H,11H2,1-2H3,(H,32,35)(H,36,37)/t20-/m0/s1

>  <InChI Key>
AWBJCBBPHILPEC-FQEVSTJZSA-N

