46920352
  -OEChem-05142414442D

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    6.7117   -3.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.7117   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    1.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -0.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    2.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5768    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8457   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -5.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    1.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    2.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443    1.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    5.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    3.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826   -2.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1323    4.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    5.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    5.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -1.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9352    5.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    5.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    4.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -4.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -5.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236   -5.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
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  4 28  1  0  0  0  0
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  5 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46920352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAADA6BniIyxpLjBACqAyVyUACSDAAnJ0AYuSG3b9gOZ7PF99uVtShn3BXY6Ye8+K2OIGAACAIIGABAwAAQBBAwAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClN3O5/c1-26-11-5-6-12(17(7-11)27-2)14-9-16(24-23-14)20(25)22-15-8-13(21)18(28-3)10-19(15)29-4/h5-10H,1-4H3,(H,22,25)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HHKPAUHLSZWRAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
417.1091484

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
417.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)C2=NNC(=C2)C(=O)NC3=CC(=C(C=C3OC)OC)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)C2=NNC(=C2)C(=O)NC3=CC(=C(C=C3OC)OC)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
94.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.1091484

> <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  14  8
10  16  8
11  13  8
12  13  8
14  18  8
15  19  8
15  22  8
16  21  8
18  20  8
19  23  8
20  21  8
22  25  8
23  24  8
24  25  8
7  12  8
7  9  8
9  11  8

$$$$