54688330
  -OEChem-05132412112D

 32 33  0     0  0  0  0  0  0999 V2000
    4.6660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    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 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-(3-methylbut-2-enyl)-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-methylbut-2-enyl)-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-(3-methylbut-2-enyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO2/c1-9(2)7-8-11-13(16)10-5-3-4-6-12(10)15-14(11)17/h3-7H,8H2,1-2H3,(H2,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
MRUWSFRZTBISNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
229.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
229.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C2=CC=CC=C2NC1=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C2=CC=CC=C2NC1=O)O)C

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.110278721

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  15  8
3  8  8
3  9  8
4  7  8
4  9  8
5  11  8
5  7  8
5  8  8
8  12  8

$$$$