51049633
  -OEChem-04262420192D

 22 23  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
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -1.5275    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
    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
    3.7320    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
    6.3580    1.0347    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
    7.2641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5208    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
    8.1282   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.8329    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
    1.4631    0.1900    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  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51049633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAACBgAAAHgAAAAAADAyBngIygJIIFAC4B6RyRAKiiCAnIiAImCHwZNgIoPrAlLWEIYhkwAHIyc+5zaCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-5,8-dioxo-quinoline-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-5,8-dioxo-2-quinolinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-5,8-dioxoquinoline-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-methoxy-5,8-dioxoquinoline-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-5,8-bis(oxidanylidene)quinoline-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,8-diketo-6-methoxy-quinaldonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H6N2O3/c1-16-9-4-8(14)10-7(11(9)15)3-2-6(5-12)13-10/h2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OIUYCFBITUHMRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
214.03784206

> <PUBCHEM_MOLECULAR_FORMULA>
C11H6N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
214.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=O)C2=C(C1=O)C=CC(=N2)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=O)C2=C(C1=O)C=CC(=N2)C#N

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.03784206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  13  8
13  14  8
4  14  8
4  7  8
6  11  8
6  7  8

$$$$