46920351
  -OEChem-05132405012D

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    2.0000    3.4103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469    1.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    0.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    1.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499   -3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    5.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -1.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -2.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588   -2.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -5.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499   -5.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -4.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    5.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    4.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
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 26 41  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46920351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAADA6BniIyxpLjBACqAyVyUACSDAAnJwAYuSG3btgOZ7LF99uVtShn3BXY6Yec+K2OICAACAIIEABAQAAQBBAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClN3O4/c1-25-12-5-6-13(18(9-12)27-3)14-10-16(23-22-14)19(24)21-15-8-11(20)4-7-17(15)26-2/h4-10H,1-3H3,(H,21,24)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OALIHNXLBDPJNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
387.0985838

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
387.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)C2=NNC(=C2)C(=O)NC3=C(C=CC(=C3)Cl)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)C2=NNC(=C2)C(=O)NC3=C(C=CC(=C3)Cl)OC)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.0985838

> <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  12  8
11  12  8
13  16  8
14  19  8
16  18  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
6  11  8
6  7  8
7  10  8
9  13  8
9  14  8

$$$$