99640033
  -OEChem-04242409022D

 41 43  0     0  0  0  0  0  0999 V2000
    4.9836   -4.0989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    2.2215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -2.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    3.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   -2.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    0.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    2.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -0.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257    3.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -5.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    5.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    5.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    4.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 25  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99640033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAYAAAADAjBmgw8wJLIAACqAjV3VACSBCA1ggAYmCEoZNgIIOrA0dGEpIhgnADIyMcQAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-fluorophenyl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-fluoro-3-(1-oxoprop-2-enylamino)phenyl]-1-(2-fluorophenyl)-4-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-fluorophenyl)-<I>N</I>-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(2-fluorophenyl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-fluoranyl-3-(prop-2-enoylamino)phenyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-acrylamido-4-fluoro-phenyl)-1-(2-fluorophenyl)pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14F2N4O2/c1-2-18(26)24-16-9-13(7-8-14(16)20)23-19(27)12-10-22-25(11-12)17-6-4-3-5-15(17)21/h2-11H,1H2,(H,23,27)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SUSXQEYPNDORDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
368.10848203

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1=C(C=CC(=C1)NC(=O)C2=CN(N=C2)C3=CC=CC=C3F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=C(C=CC(=C1)NC(=O)C2=CN(N=C2)C3=CC=CC=C3F)F

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.10848203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  19  8
12  15  8
12  17  8
15  16  8
16  20  8
17  21  8
18  22  8
19  23  8
20  21  8
22  24  8
23  24  8
5  11  8
5  7  8
7  14  8
9  11  8
9  14  8

$$$$
