1750
  -OEChem-10051720363D

 18 19  0     0  0  0  0  0  0999 V2000
    3.5326    0.0764   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -0.0142    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.8060    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.5558   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0809    0.3270   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.4838    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -0.2379   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    1.7161   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.4043    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -1.8628    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    1.7868    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -1.6343   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -2.4394    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    2.5929   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -2.4767    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.6741    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -2.1402   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -3.5214    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB04479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC=CC2=C1C=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H

> <INCHI_KEY>
UUNZJPCKMDLQPO-UHFFFAOYSA-N

> <FORMULA>
C9H5NO3

> <MOLECULAR_WEIGHT>
175.1409

> <EXACT_MASS>
175.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.860893737539381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitro-1H-inden-1-one

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.857063682333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.375583607970379

> <JCHEM_POLAR_SURFACE_AREA>
60.21

> <JCHEM_REFRACTIVITY>
47.1395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$