67262343
  -OEChem-05042417042D

 28 29  0     0  0  0  0  0  0999 V2000
    6.3981    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    1.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67262343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJiLAkZGEcAhm1AHI2QeQwOAOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-ethyl-4-hydroxy-3-methyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethyl-4-hydroxy-3-methyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-ethyl-4-hydroxy-3-methyl-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
6-ethyl-4-hydroxy-3-methyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-ethyl-3-methyl-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-ethyl-4-hydroxy-3-methyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO2/c1-3-8-4-5-10-9(6-8)11(14)7(2)12(15)13-10/h4-6H,3H2,1-2H3,(H2,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
FWGWLZZBIVZDSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
203.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
203.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=C1)NC(=O)C(=C2O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=C1)NC(=O)C(=C2O)C

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
3  13  8
3  5  8
4  5  8
4  7  8
4  8  8
5  11  8
6  12  8
6  7  8
8  9  8
9  13  8

$$$$