3237838
  -OEChem-05052414172D

 59 62  0     0  0  0  0  0  0999 V2000
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    6.6804   -0.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    3.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    2.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    2.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6859    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549    4.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    4.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    3.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    3.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    2.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    1.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    6.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531    0.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191    0.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    1.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    4.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    6.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    6.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -1.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7101   -6.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -6.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  2  0  0  0  0
  3 27  1  0  0  0  0
  3 32  1  0  0  0  0
  4 29  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3237838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgAcAAAADAzBngYyxpLYBACrA6VyVgCSDAAnsgA42CG+fNoMZz7E9duUtehn7BnI6cf/2LGOgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-(o-tolylmethyl)pyrazol-4-yl]isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]-4-pyrazolyl]-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2,5-dimethoxyphenyl)-<I>N</I>-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-(2-methylbenzyl)pyrazol-4-yl]isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N4O4/c1-15-8-6-7-9-18(15)14-29-17(3)24(16(2)27-29)26-25(30)21-13-23(33-28-21)20-12-19(31-4)10-11-22(20)32-5/h6-13H,14H2,1-5H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ADHULCIFUGVWPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
446.19540532

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CN2C(=C(C(=N2)C)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)OC)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CN2C(=C(C(=N2)C)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)OC)OC)C

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.19540532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1  24  8
1  8  8
10  11  8
11  13  8
12  14  8
12  16  8
14  18  8
16  21  8
18  22  8
21  22  8
23  26  8
24  26  8
25  27  8
25  28  8
27  30  8
28  29  8
29  31  8
30  31  8
5  10  8
5  6  8
6  13  8
8  23  8

$$$$