54684103
  -OEChem-04242417072D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    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
    4.6660   -1.2500    0.0000 C   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
    3.8000   -1.7500    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
    5.5321    1.2500    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
    3.8000   -2.7500    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
    6.3981    1.7500    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
    2.9340   -3.2500    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
    6.3981    2.7500    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
    7.2641    3.2500    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
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -2.6423    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
    2.6240   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -3.7869    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
    5.8612    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2  8  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  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  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 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAlZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-butyl-4-hydroxy-3-phenyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-4-hydroxy-3-phenyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-4-hydroxy-3-phenylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
1-butyl-4-hydroxy-3-phenylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-4-oxidanyl-3-phenyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-butyl-4-hydroxy-3-phenyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO2/c1-2-3-13-20-16-12-8-7-11-15(16)18(21)17(19(20)22)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BITGZPFCMXYHLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
293.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
293.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  5  8
3  8  8
5  12  8
5  7  8
7  10  8
7  14  8
8  9  8
9  10  8

$$$$