Mrv0541 02231216352D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02954

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
LJSQPIOQKDFEKE-UHFFFAOYSA-N

> <FORMULA>
C3H5NO5

> <MOLECULAR_WEIGHT>
135.0755

> <EXACT_MASS>
135.016772275

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999461296905858

> <JCHEM_AVERAGE_POLARIZABILITY>
10.300515545262883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[carboxy(hydroxy)amino]acetic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.8584136013333332

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.413140171815273

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.484377612355806

> <JCHEM_PKA_STRONGEST_BASIC>
-6.038619220948681

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
24.066300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02954

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Carboxyhydroxyamino)Ethanoic Acid

$$$$