Mrv0541 02231216372D          

 13 13  0  0  1  0            999 V2000
    1.5783    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02999

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CN1OC(=O)NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1

> <INCHI_KEY>
ASNFTDCKZKHJSW-REOHCLBHSA-N

> <FORMULA>
C5H7N3O5

> <MOLECULAR_WEIGHT>
189.1262

> <EXACT_MASS>
189.038570349

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9755654667555425

> <JCHEM_AVERAGE_POLARIZABILITY>
15.173484925279874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-3.6926997488022586

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.736673821357229

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4555007321208222

> <JCHEM_PKA_STRONGEST_BASIC>
8.553047438998709

> <JCHEM_POLAR_SURFACE_AREA>
121.96000000000001

> <JCHEM_REFRACTIVITY>
36.51180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02999

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quisqualic acid

> <SYNONYMS>
Quisqualate

$$$$