Mrv1652305311723012D          

 14 13  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  1  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  1  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
  1 13  1  1  0  0  0
  3 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02735

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/t1-,3+/m1/s1

> <INCHI_KEY>
MNJOBAOHZQQXIK-GPKNORDASA-N

> <FORMULA>
C3H7NO7S

> <MOLECULAR_WEIGHT>
201.15

> <EXACT_MASS>
200.994322743

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.144619212948484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-hydroxy-3-(sulfooxy)propanoic acid

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-2.990259184398527

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.9798587909441339

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2267304642904824

> <JCHEM_PKA_STRONGEST_BASIC>
8.029220943207154

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
33.0627

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-amino-3-hydroxy-3-(sulfooxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02735

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-Oxo-4-Sulfo-Butyric Acid

$$$$