Mrv0541 02231217302D          

  9  8  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB04197

> <DATABASE_NAME>
drugbank

> <SMILES>
N\C(NO)=N/CCC[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1

> <INCHI_KEY>
HYBLXYGPQAIGPY-UHFFFAOYSA-O

> <FORMULA>
C4H13N4O

> <MOLECULAR_WEIGHT>
133.1722

> <EXACT_MASS>
133.108936058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9937504152852703

> <JCHEM_AVERAGE_POLARIZABILITY>
14.413357379869662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N''-(3-azaniumylpropyl)-N-hydroxyguanidine

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-1.6885354129999999

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.79401041794071

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819721969584842

> <JCHEM_PKA_STRONGEST_BASIC>
10.306646562250027

> <JCHEM_POLAR_SURFACE_AREA>
98.28

> <JCHEM_REFRACTIVITY>
56.706

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04197

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine

$$$$