2146
  -OEChem-01272015323D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.6963   -0.5690   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.3174    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.7278    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    0.0369   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.0576   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.5699    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    0.0375   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    1.8456    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.8500   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.6467    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -0.5659    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05383

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)

> <INCHI_KEY>
HAMNKKUPIHEESI-UHFFFAOYSA-N

> <FORMULA>
CH6N4

> <MOLECULAR_WEIGHT>
74.0851

> <EXACT_MASS>
74.059246212

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0230910364724108

> <JCHEM_AVERAGE_POLARIZABILITY>
6.882774760240847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-aminoguanidine

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-1.4684813746666663

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.01256734572811

> <JCHEM_POLAR_SURFACE_AREA>
87.91999999999999

> <JCHEM_REFRACTIVITY>
40.8357

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

$$$$