1422
  Mrv0541 02231215292D          

 14 15  0  0  0  0            999 V2000
    2.3641    1.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.9838    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    0.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.5714    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01422

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H

> <INCHI_KEY>
RJIWZDNTCBHXAL-UHFFFAOYSA-N

> <FORMULA>
C9H6N2O3

> <MOLECULAR_WEIGHT>
190.1555

> <EXACT_MASS>
190.037842068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5613555435625242

> <JCHEM_AVERAGE_POLARIZABILITY>
17.246340886538334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitroquinolin-8-ol

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.767319339

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.893153431306575

> <JCHEM_PKA_STRONGEST_BASIC>
1.9186347843407972

> <JCHEM_POLAR_SURFACE_AREA>
76.26

> <JCHEM_REFRACTIVITY>
48.2807

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitroxoline

> <SYNONYMS>
5-Nitro-8-hydroxyquinoline; 5-Nitro-8-oxyquinoline; 5-Nitro-8-quinolinol; 5-Nitrox; 5-NOK; 5NOK; 8-Hydroxy-5-nitroquinoline; Nitroxolina; Nitroxoline; Nitroxolinum

> <INTERNATIONAL_BRANDS>
Nitroxoline

$$$$