Mrv1909 12271902192D          

 10  9  0  0  0  0            999 V2000
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05540

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CN(O)N=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1

> <INCHI_KEY>
MLFKVJCWGUZWNV-REOHCLBHSA-N

> <FORMULA>
C3H7N3O4

> <MOLECULAR_WEIGHT>
149.1054

> <EXACT_MASS>
149.043655727

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020890907315372687

> <JCHEM_AVERAGE_POLARIZABILITY>
11.942500160271074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[hydroxy(nitroso)amino]propanoic acid

> <JCHEM_LOGP>
-3.5575804457981604

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.612299941272408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4996141080314898

> <JCHEM_PKA_STRONGEST_BASIC>
8.670814493317655

> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998

> <JCHEM_REFRACTIVITY>
30.698099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(2S,5S)-5-(4-fluorophenoxymethyl)oxolan-2-yl]but-3-yn-1-yl}-1-hydroxyurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05540

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alanosine

> <SYNONYMS>
Alanosina; Alanosine; Alanosinum; L-Alanosine

$$$$