Mrv0541 02231216152D          

 11 10  0  0  1  0            999 V2000
    0.0000    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02499

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](C\N=C(/N)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1

> <INCHI_KEY>
RPHCSGPGZUWMRV-REOHCLBHSA-N

> <FORMULA>
C4H10N4O3

> <MOLECULAR_WEIGHT>
162.1472

> <EXACT_MASS>
162.075290206

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4143265680328591

> <JCHEM_AVERAGE_POLARIZABILITY>
14.93706555428804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(E)-[amino(hydroxyamino)methylidene]amino]propanoic acid

> <ALOGPS_LOGP>
-3.77

> <JCHEM_LOGP>
-3.7377450572627984

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81963180513462

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8223130786679094

> <JCHEM_PKA_STRONGEST_BASIC>
10.04808084356906

> <JCHEM_POLAR_SURFACE_AREA>
133.96

> <JCHEM_REFRACTIVITY>
46.377700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02499

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dinor-N(Omega)-Hydroxy-L-Arginine

$$$$