Mrv0541 02241203532D          

  9  8  0  0  1  0            999 V2000
   10.3181  -13.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430  -13.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9056  -13.9572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3181  -14.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0807  -13.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3804  -12.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9056  -15.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430  -14.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5555  -12.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  1  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02821

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
FQPGMQABJNQLLF-VKHMYHEASA-N

> <FORMULA>
C4H10N2O3

> <MOLECULAR_WEIGHT>
134.1338

> <EXACT_MASS>
134.069142196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009671372434711833

> <JCHEM_AVERAGE_POLARIZABILITY>
12.913467740284938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(aminooxy)butanoic acid

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-3.6742692699487223

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.235577728929878

> <JCHEM_PKA_STRONGEST_BASIC>
9.456516363364843

> <JCHEM_POLAR_SURFACE_AREA>
98.57000000000001

> <JCHEM_REFRACTIVITY>
30.976100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02821

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00828

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Canaline

$$$$