54684096
  -OEChem-05112402092D

 28 29  0     0  0  0  0  0  0999 V2000
    4.6660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3450    0.0000 N   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
    5.5321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8450    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
    6.3981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  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 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADQyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-isopropyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-propan-2-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-propan-2-yl-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-propan-2-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-propan-2-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-isopropyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO2/c1-7(2)10-11(14)8-5-3-4-6-9(8)13-12(10)15/h3-7H,1-2H3,(H2,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
HNNFXIWBRSEYNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
203.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
203.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C2=CC=CC=C2NC1=O)O

> <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>
12  14  8
13  15  8
14  15  8
3  8  8
3  9  8
5  6  8
5  9  8
6  7  8
7  12  8
7  8  8
8  13  8

$$$$