59078726
  -OEChem-05092414472D

 30 31  0     0  0  0  0  0  0999 V2000
    4.6660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59078726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAzBmAQywIMAAgCIAqVSUACCAAAhIgAIiAEIbMgIJirAkZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-acetyl-4-hydroxy-2H-quinolin-3-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-acetyl-4-hydroxy-2H-quinolin-3-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-acetyl-4-hydroxy-2<I>H</I>-quinolin-3-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(1-acetyl-4-hydroxy-2H-quinolin-3-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-ethanoyl-4-oxidanyl-2H-quinolin-3-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-acetyl-4-hydroxy-2H-quinolin-3-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13NO3/c1-8(15)11-7-14(9(2)16)12-6-4-3-5-10(12)13(11)17/h3-6,17H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LRGNODOEKYFPKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
231.08954328

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
231.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C2=CC=CC=C2N(C1)C(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C2=CC=CC=C2N(C1)C(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.08954328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  15  8
14  15  8
6  10  8
6  8  8
8  11  8

$$$$