4485
  -OEChem-04182413292D

 43 44  0     0  0  0  0  0  0999 V2000
    8.0622   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAUAAAADQiBmAIyyILQRACJAiTSSwCCAAAgAgAoiAEAZMoIJDKAsZGAMABkkACI6UeY/+megAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HYIMSNHJOBLJNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
346.11648630

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
346.3

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.11648630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  15  8
12  16  8
15  21  8
16  22  8
21  23  8
22  23  8

$$$$