54684098
  -OEChem-06181323482D

 34 35  0     0  0  0  0  0  0999 V2000
    7.1962   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-pentyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-pentyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-pentyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-pentyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2/c1-2-3-4-8-11-13(16)10-7-5-6-9-12(10)15-14(11)17/h5-7,9H,2-4,8H2,1H3,(H2,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
MENXPFSNCCRVOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
231.125929

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.29028

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.125929

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
12  15  8
14  16  8
15  17  8
16  17  8
3  11  8
3  12  8
7  11  8
7  9  8
9  10  8

$$$$