3845
  -OEChem-01300816262D

 21 22  0     0  0  0  0  0  0999 V2000
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
3845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAwyILAAgCIAqTSSACCAAAlAgAIiAGAZMgKJDrAlbGEMYhgkADY2ccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxo-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-oxo-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxo-1H-quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-1H-quinoline-2-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/f/h11,13H

> <PUBCHEM_CACTVS_XLOGP>
-1.1

> <PUBCHEM_EXACT_MASS>
189.042593

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
189.16748

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.042593

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
11494930

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
Spectrum_001116

> <PUBCHEM_SUBSTANCE_SYNONYM>
Spectrum_001116

> <PUBCHEM_XREF_EXT_ID>
Spectrum_001116

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chembank.broad.harvard.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chembank.broad.harvard.edu/chemistry/viewMolecule.htm?cbid=949

> <PUBCHEM_CID_ASSOCIATIONS>
3845  1

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

$$$$