54680429
  -OEChem-05191300132D

 28 29  0     0  0  0  0  0  0999 V2000
    5.4641   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    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
    5.4641   -0.6550    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
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.6897    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
    7.2241    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8658    0.0000 C   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
    5.4641    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.3096    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
    7.2169    1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
296

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeYwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO2/c1-2-5-9-11(14)8-6-3-4-7-10(8)13-12(9)15/h3-4,6-7H,2,5H2,1H3,(H2,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CKETYLIKMVJPGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
203.094629

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
203.23712

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.094629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
11  14  8
13  15  8
14  15  8
3  10  8
3  9  8
4  10  8
4  7  8
6  11  8
6  7  8
6  9  8
9  13  8

$$$$