3236902
  -OEChem-05052415062D

 56 59  0     0  0  0  0  0  0999 V2000
    3.7891   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    6.3669    4.3046    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
    7.2329    4.8046    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
    7.4547    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.0432    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
    8.0990    4.3046    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
    8.0990    6.3046    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
    3.7320   -3.8046    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
    5.4641   -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
    6.9531    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
    6.6960    6.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    3.6846    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
    8.0990    6.9246    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
    9.5019    6.1146    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
    1.4631   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
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 18 24  2  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 29  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
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 31 52  1  0  0  0  0
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 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3236902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

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

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-benzyl-3,5-dimethyl-pyrazol-4-yl)-5-(2,5-dimethoxyphenyl)isoxazole-3-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N4O4/c1-15-23(16(2)28(26-15)14-17-8-6-5-7-9-17)25-24(29)20-13-22(32-27-20)19-12-18(30-3)10-11-21(19)31-4/h5-13H,14H2,1-4H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IJPPTSNWQLJFSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
432.17975526

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NN1CC2=CC=CC=C2)C)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NN1CC2=CC=CC=C2)C)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.17975526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  20  8
1  8  8
10  12  8
13  17  8
13  18  8
17  23  8
18  24  8
19  22  8
20  22  8
21  25  8
21  27  8
23  26  8
24  26  8
25  29  8
27  28  8
28  30  8
29  30  8
5  6  8
5  9  8
6  12  8
8  19  8
9  10  8

$$$$