54687410
  -OEChem-05102404432D

 41 43  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
    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
    5.5321    1.0950    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
    3.8000    1.0950    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    1.5950    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
    3.8000   -1.9050    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
    7.2641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9050    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
    7.2641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.0127    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
    3.1800   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -2.9050    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
    6.7272   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2150    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
    8.1301   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  6  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  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  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>
54687410

> <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>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-4-hydroxy-1-propyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(phenylmethyl)-1-propyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-4-hydroxy-1-propylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-4-hydroxy-1-propylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-(phenylmethyl)-1-propyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-4-hydroxy-1-propyl-carbostyril

> <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/h3-11,21H,2,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KLOCVDUGNIGCCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
293.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
293.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)CC3=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  17  8
14  18  8
14  19  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
5  8  8
5  9  8
7  13  8
7  9  8

$$$$