14080
  -OEChem-12152013153D

 12 12  0     0  0  0  0  0  0999 V2000
    2.0515   -1.1949    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    1.0737   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    1.1105    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204   -0.6517   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    0.0138   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.0617   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.6614    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    0.0489   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.0779    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -2.1130   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    1.3376    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -1.1365    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16194

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)

> <INCHI_KEY>
NKWCGTOZTHZDHB-UHFFFAOYSA-N

> <FORMULA>
C4H4N2O2

> <MOLECULAR_WEIGHT>
112.088

> <EXACT_MASS>
112.027277377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8818906566975065

> <JCHEM_AVERAGE_POLARIZABILITY>
9.65791862330482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-1.3808785583814704

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.422095554688505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2403852894212046

> <JCHEM_PKA_STRONGEST_BASIC>
6.127262387210609

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
25.897

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$