54750744
  -OEChem-04262421032D

 35 36  0     0  0  0  0  0  0999 V2000
    4.6660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  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
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  3  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54750744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAyBmAQywIMAAgCIAqVSUACCAAAhIgAIiAEIbMgIJibAkZGEcAhm5gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-(1-hydroxy-3-oxo-pent-1-enyl)-1-methyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(1-hydroxy-3-oxopent-1-enyl)-1-methyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-(1-hydroxy-3-oxopent-1-enyl)-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-(1-hydroxy-3-oxopent-1-enyl)-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-oxidanyl-3-(1-oxidanyl-3-oxidanylidene-pent-1-enyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-(1-hydroxy-3-keto-pent-1-enyl)-1-methyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15NO4/c1-3-9(17)8-12(18)13-14(19)10-6-4-5-7-11(10)16(2)15(13)20/h4-8,18-19H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SRORXMKFSJMJDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
273.10010796

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
273.28

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.10010796

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
14  17  1
15  16  8
5  10  8
5  6  8
6  11  8
6  7  8
7  12  8
7  9  8
8  10  8
8  9  8

$$$$