53382822
  -OEChem-05102420522D

 52 54  0     1  0  0  0  0  0999 V2000
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 29  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 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 24  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 30  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 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 26 27  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
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53382822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAQAAAADQzBmAYzzoNABACYBiTWSACiCAAhIgAIiAEObMiMpjLEsZuEMChkwBNI6O+YyPCOqAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O3/c1-4-15-5-9-17(10-6-15)26-14-20(23(27)29-3)21(19(13-24)22(26)25)16-7-11-18(28-2)12-8-16/h5-12,14,21H,4,25H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YZEDKQBYMAVVMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
389.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=C(C=C3)OC)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=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>
389.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  20  8
15  21  8
17  22  8
18  23  8
19  22  8
19  23  8
20  25  8
21  25  8
7  10  3

$$$$