40484300
  -OEChem-05042412312D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3981   -0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40484300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAAAAAADAzBmAQywIMAAACIAqRSQACCAAAlIgAIiAEIZMgIIDrAlZGEIYhggADIyccYiMCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-4-oxo-1-propyl-quinolin-2-olate

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-3-(phenylmethyl)-1-propyl-2-quinolinolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-4-oxo-1-propylquinolin-2-olate

> <PUBCHEM_IUPAC_NAME>
3-benzyl-4-oxo-1-propylquinolin-2-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidene-3-(phenylmethyl)-1-propyl-quinolin-2-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-4-keto-1-propyl-quinolin-2-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO2/c1-2-12-20-17-11-7-6-10-15(17)18(21)16(19(20)22)13-14-8-4-3-5-9-14/h3-11,22H,2,12-13H2,1H3/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UDZXWDFUYIBMLK-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
292.133753817

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18NO2-

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=O)C(=C1[O-])CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=O)C(=C1[O-])CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.133753817

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
13  18  8
13  19  8
14  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
3  4  8
3  8  8
4  12  8
4  7  8
6  10  8
6  8  8
7  10  8
7  14  8

$$$$