3845
  -OEChem-10051722373D

 21 22  0     0  0  0  0  0  0999 V2000
    0.5072    2.8307    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.7554    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    0.3883   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.0558    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -0.7784    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.5573   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.0465    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.6511    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.8077    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.2604   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.8573   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.5089   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.1811   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.4115   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.0160    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    2.0560   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -2.8477    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    1.8844   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -2.3135   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.0441   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -2.0410    0.0005 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
> <DATABASE_ID>
DB11937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/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)

> <INCHI_KEY>
HCZHHEIFKROPDY-UHFFFAOYSA-N

> <FORMULA>
C10H7NO3

> <MOLECULAR_WEIGHT>
189.1675

> <EXACT_MASS>
189.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000341396862493

> <JCHEM_AVERAGE_POLARIZABILITY>
18.04775467429836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-1,4-dihydroquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.5775564513333333

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.431650210831162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.472824580371725

> <JCHEM_PKA_STRONGEST_BASIC>
-4.369517156660836

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
52.324000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$