7124
  -OEChem-10051719553D

 20 21  0     0  0  0  0  0  0999 V2000
   -3.0109   -1.6162   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.4986    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -0.8501    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    0.8170   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -0.5254    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    1.8247   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    1.1197   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.5260    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    0.1525    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -1.2253    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -0.2617    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.8738   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    2.1532   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -2.5715    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    2.2747   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    0.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -2.0281    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -1.8841   -0.0013 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
> <DATABASE_ID>
DB02428

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LOAUVZALPPNFOQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=NC2=C(C=CC=C2)C=C1

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

> <INCHI_KEY>
LOAUVZALPPNFOQ-UHFFFAOYSA-N

> <FORMULA>
C10H7NO2

> <MOLECULAR_WEIGHT>
173.1681

> <EXACT_MASS>
173.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9938627025398603

> <JCHEM_AVERAGE_POLARIZABILITY>
17.26843664448372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinoline-2-carboxylic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.7862466196645604

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.096774437697486

> <JCHEM_PKA_STRONGEST_BASIC>
5.22267490435857

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
46.8635

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$