70676562
  -OEChem-04192418442D

 55 57  0     1  0  0  0  0  0999 V2000
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    0.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  2  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
    7.1962   -0.2500    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
    7.1962   -1.2500    0.0000 C   0  0  0  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   -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
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    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
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -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    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    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
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    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
    8.5991   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  2  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  3  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  6  0  0  0
 10 34  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 26  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 24 43  1  0  0  0  0
 27 30  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 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
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70676562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgAQAAAADQyBmAIzzoNABACYBiTSSACiCAAhIgAIiAEGbMiMpjrEsZuEMChmwBPI6W+YyPCOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxo-ethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>E</I>,3<I>R</I>,4<I>S</I>)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2E,3R,4S)-6-amino-5-cyano-2-(2-methoxy-2-oxoethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2E,3R,4S)-6-azanyl-5-cyano-2-(2-methoxy-2-oxidanylidene-ethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,3R,4S)-6-amino-5-cyano-2-(2-keto-2-methoxy-ethylidene)-4-(4-methoxyphenyl)-1-phenyl-3,4-dihydropyridine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O5/c1-30-17-11-9-15(10-12-17)21-18(14-25)23(26)27(16-7-5-4-6-8-16)19(13-20(28)31-2)22(21)24(29)32-3/h4-13,21-22H,26H2,1-3H3/b19-13+/t21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QAGNCBJVGJFMDH-QVIJCIFESA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
433.16377084

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)[C@@H]2[C@H](/C(=C\C(=O)OC)/N(C(=C2C#N)N)C3=CC=CC=C3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.16377084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  6
13  18  8
13  19  8
16  23  8
16  24  8
18  21  8
19  22  8
21  25  8
22  25  8
23  27  8
24  28  8
27  30  8
28  30  8
9  13  5

$$$$