46948617
  -OEChem-05062404382D

 44 46  0     0  0  0  0  0  0999 V2000
    2.0000    3.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -4.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    1.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    1.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    5.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    3.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    4.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -2.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -5.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -5.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAADA6BniIyxpLjBACqAyVyUACSDAAnJwAYuSG3btgOZ7LF99uVtShl3BXY6Ye86MyOhEAAKAAQEAAIgABQACAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClN3O3/c1-11-4-5-12(20)8-14(11)16-10-17(23-22-16)19(24)21-15-7-6-13(25-2)9-18(15)26-3/h4-10H,1-3H3,(H,21,24)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
KRYBMDIFWDLOAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
371.1036691

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
371.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.1036691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
11  12  8
13  17  8
13  21  8
14  19  8
16  20  8
17  22  8
19  20  8
21  24  8
22  23  8
23  24  8
5  11  8
5  7  8
7  9  8
8  10  8
8  14  8
9  12  8

$$$$