164701
  -OEChem-02212011593D

 18 17  0     1  0  0  0  0  0999 V2000
   -2.2530    0.0060   -0.1256 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.0504    0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -1.6436    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -1.2196    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -0.7954   -1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    1.2448    0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -0.3070   -1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    1.7355    0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.6886    0.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2097    0.9711   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.6300   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.6499    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.9397    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.9884   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.7677   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5252    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -2.5081    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -2.0770    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03497

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LFZGUGJDVUUGLK-REOHCLBHSA-N/SDF?record_type=3d

> <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

$$$$