12336160
  -OEChem-04282423342D

 24 25  0     0  0  0  0  0  0999 V2000
    2.9176   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -2.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -2.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12336160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAACAAADAyBngIyzvIIFgCoAyTyTASCiCAnYiAImCG3bNgOJvLEtbuFcShkwBHY+YeYyLCOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-methoxyquinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-methoxy-2-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methoxyquinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
8-methoxyquinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methoxyquinoline-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-methoxyquinaldic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9NO3/c1-15-9-4-2-3-7-5-6-8(11(13)14)12-10(7)9/h2-6H,1H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
RAZRTJLTLNPWKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
203.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
203.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC2=C1N=C(C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC2=C1N=C(C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

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

$$$$
