Mrv0541 02231217172D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03940

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)

> <INCHI_KEY>
SOWBFZRMHSNYGE-UHFFFAOYSA-N

> <FORMULA>
C2H3NO3

> <MOLECULAR_WEIGHT>
89.0501

> <EXACT_MASS>
89.011292967

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999700056222379

> <JCHEM_AVERAGE_POLARIZABILITY>
6.651023515273472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamoylformic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-1.0706941829999999

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.712851832543365

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4854919018040813

> <JCHEM_PKA_STRONGEST_BASIC>
-6.211725314364908

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
16.2608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03940

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02460

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxamic Acid

$$$$