46920213
  -OEChem-05132413552D

 41 43  0     0  0  0  0  0  0999 V2000
    6.5306   -3.5352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.7986   -0.5352    0.0000 N   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
    6.1646    2.5036    0.0000 N   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
    4.7986   -1.5352    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
    4.8556    1.5526    0.0000 C   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
    3.9326   -2.0352    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
    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
    3.5823    3.2081    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
    2.9945    4.0171    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
    3.4013    4.9307    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
    3.9326   -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
    4.2617   -0.2252    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
    7.0633    1.3610    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
    3.3301    2.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    4.2910    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
    3.0368    5.4323    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
    3.6226   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -5.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -5.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46920213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAADA6BniIyxpLjBACqAyVyUACSDAAnJ0AYuSG3b9gOZ7PF99uVtShl3BXY6Ye86IyOAGAAKAIAGAAAwABQBAAwAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15Cl2N3O3/c1-25-16-9-17(26-2)14(7-12(16)20)21-18(24)15-8-13(22-23-15)10-4-3-5-11(19)6-10/h3-9H,1-2H3,(H,21,24)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SSBKAQFTRIMVGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
391.0490467

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
392.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1NC(=O)C2=CC(=NN2)C3=CC(=CC=C3)Cl)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1NC(=O)C2=CC(=NN2)C3=CC(=CC=C3)Cl)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
76.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.0490467

> <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  14  8
10  16  8
11  12  8
13  20  8
13  21  8
14  17  8
16  19  8
17  18  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$