5311737
  -OEChem-04252407232D

 52 54  0     1  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    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
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    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
    6.3301   -4.2500    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   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 25  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 22  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAQAAAADQyBmAIzzoNABACYBiTSSACiCAAhIgAIiAGGbMiOpjLEsbuFMChkwBPY6W+YyPCOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4<I>H</I>-pyridine-2,3-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl 6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 6-azanyl-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O5/c1-29-16-11-9-14(10-12-16)18-17(13-24)21(25)26(15-7-5-4-6-8-15)20(23(28)31-3)19(18)22(27)30-2/h4-12,18H,25H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AVVLQUFALOKJGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
419.14812078

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
419.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2C(=C(N(C(=C2C(=O)OC)C(=O)OC)C3=CC=CC=C3)N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2C(=C(N(C(=C2C(=O)OC)C(=O)OC)C3=CC=CC=C3)N)C#N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.14812078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  16  8
13  17  8
15  23  8
15  24  8
16  20  8
17  21  8
20  25  8
21  25  8
23  26  8
24  27  8
26  28  8
27  28  8
9  13  3

$$$$