53382821
  -OEChem-05072412282D

 49 51  0     1  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 18 25  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53382821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAQAAAADQzBmAYzzoNABACYBiTWSACiCAAhIgAIiAEObMiMpjLEsZuEMChkwBNI6O+YyPCOqAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-amino-5-cyano-4-(4-methoxyphenyl)-1-(p-tolyl)-4H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-5-cyano-4-(4-methoxyphenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-amino-5-cyano-4-(4-methoxyphenyl)-1-(4-methylphenyl)-4<I>H</I>-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-amino-5-cyano-4-(4-methoxyphenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-azanyl-5-cyano-4-(4-methoxyphenyl)-1-(4-methylphenyl)-4H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-5-cyano-4-(4-methoxyphenyl)-1-(p-tolyl)-4H-pyridine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3/c1-14-4-8-16(9-5-14)25-13-19(22(26)28-3)20(18(12-23)21(25)24)15-6-10-17(27-2)11-7-15/h4-11,13,20H,24H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XKRFTKGBSYVALO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
375.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=C(C=C3)OC)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=C(C=C3)OC)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.15829154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
13  17  8
13  18  8
14  19  8
15  20  8
17  24  8
18  25  8
19  22  8
20  22  8
23  24  8
23  25  8
7  10  3

$$$$