46942861
  -OEChem-05072416062D

 51 53  0     0  0  0  0  0  0999 V2000
    2.0000    3.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -2.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -5.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    0.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    1.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861    5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281    5.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    4.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361    4.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809    4.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    4.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    4.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525    5.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383    6.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    5.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -3.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -3.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -3.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -6.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -5.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAYAAAADAyhngoyxpLjBACqAyVyUACSDAAnIgAYuSG3bNgOZ7LE9duXvSjn3BXY6Ye8+K2OAEAACAAIEAAAgAAQABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-propoxy-phenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-propoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-propoxyphenyl)-1<I>H</I>-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-propoxyphenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,4-dimethoxyphenyl)-3-(5-fluoranyl-2-propoxy-phenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-propoxy-phenyl)-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22FN3O4/c1-4-9-29-19-8-5-13(22)10-15(19)17-12-18(25-24-17)21(26)23-16-7-6-14(27-2)11-20(16)28-3/h5-8,10-12H,4,9H2,1-3H3,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AQIZYRDAWUJYSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
399.15943435

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C(C=C(C=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C(C=C(C=C1)F)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.15943435

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
11  17  8
12  13  8
15  20  8
17  21  8
18  22  8
18  23  8
20  21  8
22  25  8
23  27  8
25  26  8
26  27  8
6  12  8
6  7  8
7  10  8
9  11  8
9  15  8

$$$$