
  Mrv0541 02231219352D          

 10  9  0  0  0  0            999 V2000
   22.6051   -9.6576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3197  -10.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7472   -9.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1926  -10.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0176   -8.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4617   -8.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1762  -10.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1762   -9.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8907   -9.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4617   -9.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000464

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)

> <INCHI_KEY>
XVOYSCVBGLVSOL-UHFFFAOYSA-N

> <FORMULA>
C3H7NO5S

> <MOLECULAR_WEIGHT>
169.156

> <EXACT_MASS>
169.004493029

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.559896862018855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-2.957299196822919

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.2422625178335887

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7161956659222701

> <JCHEM_PKA_STRONGEST_BASIC>
8.793320902393107

> <JCHEM_POLAR_SURFACE_AREA>
117.68999999999998

> <JCHEM_REFRACTIVITY>
30.435

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteic acid

> <JCHEM_VEBER_RULE>
0

$$$$
