
 CHEMBL2182065

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.3731    1.8599    4.6218 C   0  0  0  0  0
    3.3796    1.0368    3.3321 C   0  0  0  0  0
    2.0153    0.4114    3.1068 C   0  0  0  0  0
    0.9657    1.1112    2.4899 C   0  0  0  0  0
   -0.2938    0.5209    2.3559 C   0  0  0  0  0
   -0.5091   -0.7636    2.8409 C   0  0  0  0  0
    0.5119   -1.4735    3.4572 C   0  0  0  0  0
    1.7710   -0.8878    3.5914 C   0  0  0  0  0
   -1.7202   -1.3215    2.7201 F   0  0  0  0  0
    3.7385    1.8819    2.2207 O   0  0  0  0  0
    5.0730    2.0464    2.0873 C   0  0  0  0  0
    5.9415    1.5405    2.7779 O   0  0  0  0  0
    5.3984    2.9928    1.0807 N   0  0  0  0  0
    6.7102    3.4057    0.8661 C   0  0  0  0  0
    7.1008    4.7223    0.6686 C   0  0  0  0  0
    8.5069    4.6500    0.5253 C   0  0  0  0  0
    8.9688    3.4027    0.5714 N   0  0  0  0  0
    7.8644    2.6508    0.7592 N   0  0  0  0  0
    8.0009    1.2275    0.5530 C   0  0  0  0  0
    6.2626    5.9105    0.6829 C   0  0  0  0  0
    5.2209    6.0739    1.6005 C   0  0  0  0  0
    4.4469    7.2438    1.6020 C   0  0  0  0  0
    4.7075    8.3028    0.7152 C   0  0  0  0  0
    5.7752    8.1332   -0.1817 C   0  0  0  0  0
    6.5353    6.9564   -0.2050 C   0  0  0  0  0
    3.9081    9.5504    0.7360 C   0  0  0  0  0
    3.6032   10.2478   -0.4435 C   0  0  0  0  0
    2.8593   11.4361   -0.4209 C   0  0  0  0  0
    2.3827   11.9860    0.7787 C   0  0  0  0  0
    2.6903   11.2907    1.9566 C   0  0  0  0  0
    3.4316   10.1000    1.9368 C   0  0  0  0  0
    1.6017   13.2989    0.7819 C   0  0  0  0  0
    0.1639   13.2590    0.2655 C   0  0  0  0  0
    0.4103   13.4508    1.7273 C   0  0  0  0  0
    2.4078   14.5299    0.5073 C   0  0  0  0  0
    2.9848   15.1811    1.3629 O   0  0  0  0  0
    2.4477   14.8702   -0.7983 O   0  0  0  0  0
    4.3488    2.3237    4.7991 H   0  0  0  0  0
    3.1272    1.2389    5.4894 H   0  0  0  0  0
    2.6449    2.6770    4.5653 H   0  0  0  0  0
    4.1058    0.2167    3.4160 H   0  0  0  0  0
    1.1118    2.1239    2.1215 H   0  0  0  0  0
   -1.1132    1.0562    1.8859 H   0  0  0  0  0
    0.3192   -2.4721    3.8373 H   0  0  0  0  0
    2.5574   -1.4506    4.0920 H   0  0  0  0  0
    4.6417    3.5470    0.7016 H   0  0  0  0  0
    9.2142    5.4605    0.3916 H   0  0  0  0  0
    7.3101    0.6690    1.1775 H   0  0  0  0  0
    9.0233    0.9278    0.8014 H   0  0  0  0  0
    7.7983    1.0202   -0.5010 H   0  0  0  0  0
    5.0091    5.3218    2.3553 H   0  0  0  0  0
    3.6337    7.3225    2.3217 H   0  0  0  0  0
    6.0488    8.9329   -0.8686 H   0  0  0  0  0
    7.3500    6.8846   -0.9238 H   0  0  0  0  0
    3.9382    9.8768   -1.4098 H   0  0  0  0  0
    2.6591   11.9492   -1.3609 H   0  0  0  0  0
    2.3597   11.6835    2.9164 H   0  0  0  0  0
    3.6501    9.6234    2.8900 H   0  0  0  0  0
   -0.2465   12.3088   -0.0570 H   0  0  0  0  0
   -0.2036   14.1070   -0.3022 H   0  0  0  0  0
    0.2250   14.4313    2.1547 H   0  0  0  0  0
    0.1451   12.6360    2.3905 H   0  0  0  0  0
    3.0035   15.6764   -0.8091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182065

>  <PubChem CID>
71452131

>  <Formula>
C29H26FN3O4

>  <Molecular Weight>
499.542000

>  <IUPAC Name>
1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C29H26FN3O4/c1-18(19-9-13-24(30)14-10-19)37-28(36)32-26-25(17-31-33(26)2)22-5-3-20(4-6-22)21-7-11-23(12-8-21)29(15-16-29)27(34)35/h3-14,17-18H,15-16H2,1-2H3,(H,32,36)(H,34,35)

>  <InChI Key>
KADNHYHIFGASJE-UHFFFAOYSA-N

