54705968
  -OEChem-05062401292D

 38 40  0     0  0  0  0  0  0999 V2000
    4.6660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   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    0.7500    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
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7708    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
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-methyl-3-(2-phenylethyl)quinolin-2-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-methyl-3-(2-phenylethyl)quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-methyl-3-(2-phenylethyl)quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-oxidanyl-3-(2-phenylethyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-methyl-3-phenethyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2/c1-19-16-10-6-5-9-14(16)17(20)15(18(19)21)12-11-13-7-3-2-4-8-13/h2-10,20H,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AJIYJXURBUBTEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
279.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)CCC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)CCC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
11  18  8
12  15  8
13  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
3  10  8
3  8  8
4  10  8
4  9  8
7  12  8
7  8  8
7  9  8
8  13  8

$$$$