54732014
  -OEChem-04262401292D

 32 34  0     0  0  0  0  0  0999 V2000
    4.6660    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  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
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54732014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAlZGEcAhm1AHI2QeYyKCOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-(o-tolyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(2-methylphenyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-(2-methylphenyl)-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-(2-methylphenyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylphenyl)-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-(o-tolyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO2/c1-10-6-2-3-7-11(10)14-15(18)12-8-4-5-9-13(12)17-16(14)19/h2-9H,1H3,(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZADAUMPQRWXRQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
251.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
251.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=C(C3=CC=CC=C3NC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=C(C3=CC=CC=C3NC2=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
11  16  8
12  18  8
13  17  8
14  19  8
16  17  8
18  19  8
3  8  8
3  9  8
4  7  8
4  9  8
5  11  8
5  7  8
5  8  8
6  10  8
6  12  8
8  13  8

$$$$