54699095
  -OEChem-04252409062D

 30 31  0     0  0  0  0  0  0999 V2000
    6.3981    1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54699095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAAIbMgIJiLA0dGEcAhmxgHI2QeQ0CMOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(dimethylamino)-4-hydroxy-1-methyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(dimethylamino)-4-hydroxy-1-methyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(dimethylamino)-4-hydroxy-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-(dimethylamino)-4-hydroxy-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(dimethylamino)-1-methyl-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(dimethylamino)-4-hydroxy-1-methyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2O2/c1-13(2)8-4-5-9-10(6-8)14(3)12(16)7-11(9)15/h4-7,15H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HIKUCHLSTUZMDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
218.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
218.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=CC(=C2)N(C)C)C(=CC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=CC(=C2)N(C)C)C(=CC1=O)O

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.105527694

> <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
12  13  8
3  12  8
3  5  8
5  6  8
5  8  8
6  11  8
6  9  8
7  10  8
7  8  8
9  10  8

$$$$