7124
  -OEChem-01300816302D

 20 21  0     0  0  0  0  0  0999 V2000
    2.5369   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAACAAADAiBngAwyPIIEgCoAyTyTASCgCAnAiAImCGwbNgKJvLAlbGEcQhkwAHY2YeYyLCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
quinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
quinaldic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/f/h12H

> <PUBCHEM_CACTVS_XLOGP>
-0.3

> <PUBCHEM_EXACT_MASS>
173.047678

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
173.16808

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

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

> <PUBCHEM_CACTVS_TPSA>
50.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.047678

> <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_SUBSTANCE_ID>
8145392

> <PUBCHEM_SUBSTANCE_VERSION>
7

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:18386

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Quinolinecarboxylate
2-Quinolinecarboxylic acid
CHEBI:18386
Quinaldate
Quinaldic acid
Quinaldinic acid
quinoline-2-carboxylic acid

> <PUBCHEM_XREF_EXT_ID>
CHEBI:18386

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18386

> <PUBCHEM_CID_ASSOCIATIONS>
7124  1

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
3  5  8
3  9  8
4  5  8
4  6  8
4  7  8
5  8  8
6  10  8
7  11  8
8  12  8
9  10  8

$$$$