Mrv1718012051717082D          

 16 15  0  0  0  0            999 V2000
   -0.2511    0.3766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    0.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    2.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    3.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    4.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    4.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    3.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 16  2  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01883

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CCC(=O)NCCS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)

> <INCHI_KEY>
WGXUDTHMEITUBO-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O6S

> <MOLECULAR_WEIGHT>
254.26

> <EXACT_MASS>
254.057257353

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.436197085432184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.559371960691827

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.587815175526723

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9826191083992128

> <JCHEM_PKA_STRONGEST_BASIC>
9.312083141788337

> <JCHEM_POLAR_SURFACE_AREA>
146.79000000000002

> <JCHEM_REFRACTIVITY>
52.6929

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01883

> <NAME>
5-glutamyl-taurine

$$$$