9679
  -OEChem-05082116213D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.0764   -1.1144    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.4198    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -0.1020    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -2.0612   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    1.1601   -0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    0.2064   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.7173   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    1.1843    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    0.0243   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    2.3298    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    1.9872    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -2.6859   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -2.5212   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    2.1084   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    1.0599    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=C(N)N=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)

> <INCHI_KEY>
DVNYTAVYBRSTGK-UHFFFAOYSA-N

> <FORMULA>
C4H6N4O

> <MOLECULAR_WEIGHT>
126.119

> <EXACT_MASS>
126.054160829

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.017768898834501775

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372308578670175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1H-imidazole-5-carboxamide

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.9590512129999996

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.041628372543228

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.521144390078105

> <JCHEM_PKA_STRONGEST_BASIC>
5.257448004650308

> <JCHEM_POLAR_SURFACE_AREA>
97.78999999999999

> <JCHEM_REFRACTIVITY>
32.9826

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoquinone cation mesylate

> <JCHEM_VEBER_RULE>
0

$$$$