
 CHEMBL3818163

 54 57  0  0  0  0  0  0  0  0999 V2000
    0.0989    0.0551   -1.1200 C   0  0  0  0  0
    1.2639    0.1013   -0.2962 O   0  0  0  0  0
    1.7862    1.3472   -0.0393 C   0  0  0  0  0
    3.1351    1.4247    0.3910 C   0  0  0  0  0
    3.6151    2.7024    0.8055 C   0  0  0  0  0
    2.8162    3.8496    0.6823 C   0  0  0  0  0
    1.5192    3.7551    0.2017 C   0  0  0  0  0
    1.0021    2.5109   -0.1389 C   0  0  0  0  0
    4.9007    2.7929    1.2961 O   0  0  0  0  0
    5.1186    3.8058    2.2798 C   0  0  0  0  0
    4.0288    0.2295    0.4941 C   0  0  0  0  0
    4.8436   -0.0853    1.5754 C   0  0  0  0  0
    5.5486   -1.2574    1.2505 C   0  0  0  0  0
    5.1410   -1.7438    0.0751 N   0  0  0  0  0
    4.2100   -0.8451   -0.3923 N   0  0  0  0  0
    3.6263   -1.1497   -1.6587 C   0  0  0  0  0
    3.4726   -2.5093   -2.0028 C   0  0  0  0  0
    2.8145   -2.8744   -3.1763 C   0  0  0  0  0
    2.3381   -1.8831   -4.0209 C   0  0  0  0  0
    2.5342   -0.5363   -3.7274 C   0  0  0  0  0
    3.1885   -0.1630   -2.5471 C   0  0  0  0  0
    1.6741   -2.2280   -5.1317 F   0  0  0  0  0
    6.6025   -1.9031    2.0517 C   0  0  0  0  0
    6.7783   -1.5795    3.2224 O   0  0  0  0  0
    7.3448   -2.8386    1.3405 N   0  0  0  0  0
    8.4921   -3.5533    1.7860 C   0  0  0  0  0
    8.9910   -3.4243    3.0906 C   0  0  0  0  0
   10.1575   -4.0927    3.4974 C   0  0  0  0  0
   10.8527   -4.9002    2.6095 C   0  0  0  0  0
   10.3749   -5.0594    1.3146 C   0  0  0  0  0
    9.1939   -4.4092    0.9100 C   0  0  0  0  0
    8.7532   -4.6844   -0.4746 C   0  0  0  0  0
    9.5090   -4.7045   -1.4292 O   0  0  0  0  0
    7.4377   -4.9789   -0.5505 O   0  0  0  0  0
   -0.0278   -0.9735   -1.4694 H   0  0  0  0  0
    0.1979    0.6932   -2.0066 H   0  0  0  0  0
   -0.7905    0.3278   -0.5437 H   0  0  0  0  0
    3.1890    4.8333    0.9509 H   0  0  0  0  0
    0.9046    4.6476    0.1118 H   0  0  0  0  0
   -0.0321    2.4780   -0.4671 H   0  0  0  0  0
    4.3004    3.8597    3.0084 H   0  0  0  0  0
    5.2754    4.7767    1.7990 H   0  0  0  0  0
    6.0315    3.5557    2.8289 H   0  0  0  0  0
    4.9583    0.4933    2.4823 H   0  0  0  0  0
    3.8184   -3.2973   -1.3354 H   0  0  0  0  0
    2.6613   -3.9204   -3.4220 H   0  0  0  0  0
    2.1630    0.2163   -4.4157 H   0  0  0  0  0
    3.3424    0.8926   -2.3460 H   0  0  0  0  0
    7.0710   -2.9081    0.3587 H   0  0  0  0  0
    8.5143   -2.7993    3.8372 H   0  0  0  0  0
   10.5198   -3.9611    4.5167 H   0  0  0  0  0
   11.7657   -5.4022    2.9268 H   0  0  0  0  0
   10.9205   -5.6939    0.6166 H   0  0  0  0  0
    7.0030   -5.1000    0.3174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 31  2  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818163

>  <PubChem CID>
118568860

>  <Formula>
C25H20FN3O5

>  <Molecular Weight>
461.449000

>  <IUPAC Name>
2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H20FN3O5/c1-33-21-8-5-9-22(34-2)23(21)20-14-19(28-29(20)16-12-10-15(26)11-13-16)24(30)27-18-7-4-3-6-17(18)25(31)32/h3-14H,1-2H3,(H,27,30)(H,31,32)

>  <InChI Key>
DHVPLTSFRMEZAS-UHFFFAOYSA-N

