
 CHEMBL1085616

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.1449    0.7214    1.0925 C   0  0  0  0  0
    2.6166    0.7083   -0.3635 C   0  0  0  0  0
    1.8651   -0.3243   -1.2187 C   0  0  0  0  0
    2.0640   -1.7461   -0.8050 C   0  0  0  0  0
    1.1887   -2.3274    0.0234 N   0  0  0  0  0
    1.5810   -3.6284    0.0933 N   0  0  0  0  0
    2.7364   -3.8408   -0.6289 C   0  0  0  0  0
    3.0674   -2.6464   -1.2217 C   0  0  0  0  0
    0.8351   -4.6145    0.8091 C   0  0  0  0  0
    1.2590   -5.9104    0.7597 N   0  0  0  0  0
    0.5051   -6.8257    1.4126 C   0  0  0  0  0
   -0.6447   -6.5130    2.1219 C   0  0  0  0  0
   -1.0529   -5.1903    2.1763 C   0  0  0  0  0
   -0.3073   -4.2204    1.5080 C   0  0  0  0  0
   -1.3973   -7.4462    2.7667 O   0  0  0  0  0
    2.3647    2.0964   -0.9499 C   0  0  0  0  0
    1.3116    2.3578   -1.5273 O   0  0  0  0  0
    3.3846    3.0054   -0.7085 N   0  0  0  0  0
    3.3942    4.3710   -0.9782 C   0  0  0  0  0
    4.4950    5.1297   -0.7606 C   0  0  0  0  0
    4.4890    6.6310   -0.9731 C   0  0  0  0  0
    3.0938    7.2948   -0.9449 C   0  0  0  0  0
    2.1705    6.4803   -1.8574 C   0  0  0  0  0
    2.1121    4.9913   -1.5041 C   0  0  0  0  0
    2.5844    7.6174    0.4594 C   0  0  0  0  0
    1.3170    7.2441    0.9329 C   0  0  0  0  0
    0.8829    7.6323    2.2041 C   0  0  0  0  0
    1.6775    8.4033    3.0354 C   0  0  0  0  0
    2.9226    8.7921    2.5754 C   0  0  0  0  0
    3.3742    8.4174    1.3090 C   0  0  0  0  0
    3.7039    9.5557    3.3504 F   0  0  0  0  0
   -0.3362    7.2637    2.6195 F   0  0  0  0  0
    5.8244    4.6252   -0.3200 C   0  0  0  0  0
    6.7930    5.3200   -0.0582 O   0  0  0  0  0
    5.9314    3.2842   -0.2737 O   0  0  0  0  0
    2.6183    1.5329    1.6556 H   0  0  0  0  0
    2.3851   -0.2176    1.6003 H   0  0  0  0  0
    1.0607    0.8739    1.1526 H   0  0  0  0  0
    3.6920    0.4931   -0.3920 H   0  0  0  0  0
    2.1891   -0.2231   -2.2640 H   0  0  0  0  0
    0.7883   -0.1060   -1.2237 H   0  0  0  0  0
    3.1879   -4.8221   -0.6695 H   0  0  0  0  0
    3.8968   -2.4624   -1.8898 H   0  0  0  0  0
    0.8683   -7.8457    1.3387 H   0  0  0  0  0
   -1.9475   -4.9129    2.7260 H   0  0  0  0  0
   -0.6255   -3.1821    1.5360 H   0  0  0  0  0
   -1.0189   -8.3276    2.6108 H   0  0  0  0  0
    4.2572    2.6306   -0.3344 H   0  0  0  0  0
    5.1476    7.1212   -0.2489 H   0  0  0  0  0
    4.9390    6.8166   -1.9589 H   0  0  0  0  0
    3.1965    8.2802   -1.4240 H   0  0  0  0  0
    2.5512    6.5651   -2.8854 H   0  0  0  0  0
    1.1576    6.8990   -1.8886 H   0  0  0  0  0
    1.8059    4.4758   -2.4222 H   0  0  0  0  0
    1.3222    4.8312   -0.7615 H   0  0  0  0  0
    0.6219    6.6637    0.3353 H   0  0  0  0  0
    1.3276    8.7058    4.0144 H   0  0  0  0  0
    4.3484    8.7838    0.9945 H   0  0  0  0  0
    6.8791    3.1610   -0.0427 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 21 22  1  0  0  0
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 22 25  1  0  0  0
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 23 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 58  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1085616

>  <PubChem CID>
46890301

>  <Formula>
C25H24F2N4O4

>  <Molecular Weight>
482.488000

>  <IUPAC Name>
5-(3,5-difluorophenyl)-2-[[3-[1-(5-hydroxypyridin-2-yl)pyrazol-3-yl]-2-methylpropanoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=NN(C=C1)C2=NC=C(C=C2)O)C(=O)NC3=C(CC(CC3)C4=CC(=CC(=C4)F)F)C(=O)O

>  <Isomeric SMILES>
CC(CC1=NN(C=C1)C2=NC=C(C=C2)O)C(=O)NC3=C(CC(CC3)C4=CC(=CC(=C4)F)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H24F2N4O4/c1-14(8-19-6-7-31(30-19)23-5-3-20(32)13-28-23)24(33)29-22-4-2-15(11-21(22)25(34)35)16-9-17(26)12-18(27)10-16/h3,5-7,9-10,12-15,32H,2,4,8,11H2,1H3,(H,29,33)(H,34,35)

>  <InChI Key>
CGDIEFVZLOERLL-UHFFFAOYSA-N

