8593
 OpenBabel05082101102D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.5321    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8593

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
325

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAiBngAwyPIIEgCoAyTyTACCgCAlAiAImCEwbNgIJvLAlZGEcQhkwAHI2Ye8yPCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylquinoline-4-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-4-quinolinecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylquinoline-4-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
2-phenylquinoline-4-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylquinoline-4-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylcinchoninic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)

>  <PUBCHEM_IUPAC_INCHIKEY>
YTRMTPPVNRALON-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
249.078979

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
249.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
50.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.078979

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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  12  8
11  13  8
12  13  8
14  17  8
15  18  8
17  19  8
18  19  8
3  5  8
3  6  8
4  10  8
4  5  8
4  7  8
5  11  8
6  8  8
7  8  8
9  14  8
9  15  8

$$$$
