Mrv0541 02231220392D          

 10  9  0  0  0  0            999 V2000
   16.6094   -6.2343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7529   -4.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8950   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -2.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -6.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0384   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006462

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
PDNJLMZEGXHSCU-UHFFFAOYSA-N

> <FORMULA>
C4H9NO4S

> <MOLECULAR_WEIGHT>
167.184

> <EXACT_MASS>
167.025228471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.931570078146942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-sulfinobutanoic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.0413214820359755

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5735798751054357

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2735212586611979

> <JCHEM_PKA_STRONGEST_BASIC>
9.536213751519778

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
34.271100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homocysteine sulfinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006462

> <GENERIC_NAME>
Homocysteinesulfinic acid

> <SYNONYMS>
2-amino-4-sulfino-Butanoate; 2-amino-4-sulfino-Butanoic acid; 2-amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid

$$$$