12717
  -OEChem-02122010123D

 13 12  0     0  0  0  0  0  0999 V2000
   -1.0476    1.8855    0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.0434    1.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.3989   -0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.6291   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    0.5200   -0.1969 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    0.2010   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.1107   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -0.4244    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    1.0469   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -0.6887   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.0224    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.9494    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.2508    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02109

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$