Mrv1909 02212016592D          

 11 10  0  0  0  0            999 V2000
    1.5159    0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5159    1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -0.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -0.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -0.1848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03497

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
LFZGUGJDVUUGLK-REOHCLBHSA-N

> <FORMULA>
C3H7NO6S

> <MOLECULAR_WEIGHT>
185.156

> <EXACT_MASS>
184.999407651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0248141002715483

> <JCHEM_AVERAGE_POLARIZABILITY>
14.904101902114087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-2.6176342601138454

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.0852840942307806

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1396709556325564

> <JCHEM_PKA_STRONGEST_BASIC>
8.594368271330184

> <JCHEM_POLAR_SURFACE_AREA>
126.92

> <JCHEM_REFRACTIVITY>
32.0328

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03497

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-serine O-sulfate

> <SYNONYMS>
O-sulfo-L-serine; O-sulfonato-L-serine; Serine O-sulfate; Sulfoserine

$$$$