128034
  -OEChem-04282423532D

 40 41  0     0  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8389    0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149    1.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 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
M  END
> <PUBCHEM_COMPOUND_CID>
128034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAEAAAADAiBngIyyJIYFACpAyTyTgCCgCAlAiAImCEwbNoIJnrAtZmEMYhmwAHI6UeY/+uegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl 2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O5/c1-9-13(16(20)23-3)15(11-7-5-6-8-12(11)19-22)14(10(2)18-9)17(21)24-4/h5-8H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MUZLTKGYFZENFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
328.10592162

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
328.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2N=O)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2N=O)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.10592162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  13  8
11  14  8
11  15  8
14  20  8
15  21  8
20  22  8
21  22  8
6  12  8
6  13  8
8  10  8
8  9  8
9  12  8

$$$$
