53382839
  -OEChem-05052414422D

 52 54  0     1  0  0  0  0  0999 V2000
    7.1962    0.7500    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
    6.3301    2.2500    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
    6.3301    5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  3  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
    3.7320    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
    3.7320   -0.2500    0.0000 C   0  0  0  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
    4.5981   -1.7500    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
    6.3301    1.2500    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
    5.4641    3.7500    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
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    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   -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
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    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    1.5600    0.0000 H   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
    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
    3.1951   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    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
    4.5981    4.8700    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
    8.3722    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.7131    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
    3.1951   -5.5600    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
  1 20  1  0  0  0  0
  1 30  1  0  0  0  0
  2 21  1  0  0  0  0
  2 31  1  0  0  0  0
  3 20  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 22  1  0  0  0  0
 10 25  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  2  0  0  0  0
 23 28  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
53382839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAUAAAADQzBmAYzzoNQRACZBiTWSwCiCAAhIgAoiAEPbMqOpzLEsZuFMChlwBdY6O+46OyOgEAASAAAEAAAgACQAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4<I>H</I>-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-azanyl-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O6/c1-30-15-7-8-18(19(10-15)31-2)25-12-17(22(27)32-3)20(16(11-23)21(25)24)13-5-4-6-14(9-13)26(28)29/h4-10,12,20H,24H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BGAPFHUQNFKGME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
436.13828437

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
436.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.13828437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  14  3
14  18  8
14  19  8
17  21  8
17  23  8
18  22  8
19  24  8
21  27  8
22  26  8
23  28  8
24  26  8
27  29  8
28  29  8

$$$$