54677846
  -OEChem-05052407052D

 20 21  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    0.6550    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
    3.8000    0.1550    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
    4.6660    0.6550    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
    5.5321    0.1550    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
    5.5321   -0.8450    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
    4.6660   -1.9650    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
    5.2030    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAwwILAAgCIAiVSUAKCAAAhIgAIiABAbMgKJiLAkZGEcAhm1AHY2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dihydroxy-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3,4-dihydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-bis(oxidanyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxycarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12/h1-4,12H,(H2,10,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
MJORMRFQFZHIGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
177.042593085

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
177.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)N2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)N2)O)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.042593085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  13  8
12  13  8
4  11  8
4  6  8
5  6  8
5  7  8
5  8  8
6  10  8
7  9  8
8  12  8
9  11  8

$$$$