69141
  -OEChem-11242522152D

 18 19  0     0  0  0  0  0  0999 V2000
    4.6660    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQwwILAAACIAqRWQACCAAAlAgAIiIEIZMgIIDrAlZGEIYhgkABIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-quinolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1H-quinolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-quinolin-4-one

> <PUBCHEM_IUPAC_NAME>
1H-quinolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-quinolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-quinolone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
PMZDQRJGMBOQBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
145.052763847

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
145.16

> <PUBCHEM_SMILES>
C1=CC=C2C(=C1)C(=O)C=CN2

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C2C(=C1)C(=O)C=CN2

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.052763847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  11  8
2  4  8
2  9  8
3  4  8
3  5  8
3  6  8
4  7  8
5  8  8
6  10  8
7  11  8
8  9  8

$$$$
