19910
  -OEChem-10051719353D

 20 21  0     0  0  0  0  0  0999 V2000
    2.5229    2.1997    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    0.5549    0.0011 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.4596   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.5497    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.2126    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.4298   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.1770   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.3598   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.5678   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    1.7487   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.3530   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -2.5813    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -1.8983    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    2.3970   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -2.4825    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    3.4372    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -3.6650    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -2.4328    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.5220    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  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
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01422

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$