Mrv1909 02122015122D          

  8  7  0  0  0  0            999 V2000
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02109

> <DATABASE_NAME>
drugbank

> <SMILES>
ON(CC(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)

> <INCHI_KEY>
URJHVPKUWOUENU-UHFFFAOYSA-N

> <FORMULA>
C3H5NO4

> <MOLECULAR_WEIGHT>
119.0761

> <EXACT_MASS>
119.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005292713193178072

> <JCHEM_AVERAGE_POLARIZABILITY>
9.374774548578007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-hydroxyformamido)acetic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.3805093893333331

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.168496451088162

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.27609728888561

> <JCHEM_PKA_STRONGEST_BASIC>
-5.946876049525413

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
22.721300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02109

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hadacidin

> <SYNONYMS>
Hadacidine; N-formyl hydroxyaminoacetic acid; N-formyl-N- hydroxyaminoacetic acid; N-hydroxyformamidoacetic acid

$$$$