54736741
  -OEChem-05092408182D

 37 38  0     0  0  0  0  0  0999 V2000
    6.3981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.4050    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
    6.3981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0950    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    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  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 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 29  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 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54736741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAAIbMgIJiLAkZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hexyl-4-hydroxy-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexyl-4-hydroxy-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hexyl-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
1-hexyl-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hexyl-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hexyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO2/c1-2-3-4-7-10-16-13-9-6-5-8-12(13)14(17)11-15(16)18/h5-6,8-9,11,17H,2-4,7,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ILFFWYQWNBYKQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
245.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
245.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN1C2=CC=CC=C2C(=CC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN1C2=CC=CC=C2C(=CC1=O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  12  8
10  16  8
11  14  8
12  14  8
13  17  8
16  18  8
17  18  8
3  11  8
3  8  8
8  10  8
8  13  8

$$$$