70522921
  -OEChem-04262418232D

 31 32  0     0  0  0  0  0  0999 V2000
    4.6660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70522921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAzBmAQywIMAAgCIAqVSUACCAAAhIgAIiAEIbMgIJjrIkZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetyl-1-allyl-4-hydroxy-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyl-4-hydroxy-1-prop-2-enyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyl-4-hydroxy-1-prop-2-enylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-acetyl-4-hydroxy-1-prop-2-enylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethanoyl-4-oxidanyl-1-prop-2-enyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetyl-1-allyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO3/c1-3-8-15-11-7-5-4-6-10(11)13(17)12(9(2)16)14(15)18/h3-7,17H,1,8H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ASUPDBIVYRRLEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
243.08954328

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
243.26

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

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

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.08954328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  14  8
13  14  8
4  5  8
4  9  8
5  11  8
5  6  8
6  12  8
6  8  8
7  8  8
7  9  8

$$$$