4494
  -OEChem-10101305032D

 47 48  0     1  0  0  0  0  0999 V2000
    8.0622   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -0.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  9 25  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  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
 15 25  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
783

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAUAAAADRyhmAIyyILQRACZBiTSSwCiAAAgAgAoiAEAZMoIJDKAsZGCMABkkACI6UeY7uiOgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O5-isopropyl O3-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-propan-2-yl ester

> <PUBCHEM_IUPAC_NAME>
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O3-methyl O5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-isopropyl ester O3-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FAIIFDPAEUKBEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
385.127385

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
385.37066

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.127385

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  29  3
13  17  8
13  18  8
17  21  8
18  23  8
21  24  8
23  24  8

$$$$