46920279
  -OEChem-05132405272D

 48 50  0     0  0  0  0  0  0999 V2000
    6.2837   -1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -4.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    2.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8248   -0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334    1.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -2.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    1.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -3.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -3.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813    0.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    4.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    4.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    3.9369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -1.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -2.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277   -2.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -5.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -5.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   -4.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    5.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    5.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    4.9775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
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 19 22  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
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 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
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 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46920279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADAyhngIyxpLjBACqAyVyUACSDAAnIgAYuSG2bNgMZ7LE9duWvSjn3BXI6Ye8+K2OIEAACAAIAABAgAAQABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dimethoxyphenyl)-N-p-phenetyl-1H-pyrazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O4/c1-4-27-14-7-5-13(6-8-14)21-20(24)18-12-17(22-23-18)16-10-9-15(25-2)11-19(16)26-3/h5-12H,4H2,1-3H3,(H,21,24)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YEEDFBFFUXAIDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
367.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NN2)C3=C(C=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NN2)C3=C(C=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.15320616

> <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  11  8
12  14  8
13  18  8
14  16  8
16  18  8
17  19  8
17  20  8
19  22  8
20  23  8
21  22  8
21  23  8
5  10  8
5  6  8
6  9  8
8  12  8
8  13  8
9  11  8

$$$$