Mrv0541 02231219242D          

 10  9  0  0  0  0            999 V2000
   20.6854  -12.7609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.5431  -12.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8286  -11.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5421  -12.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1143  -12.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3998  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1143  -13.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9710  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8286  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2565  -12.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002169

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(CSCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)

> <INCHI_KEY>
UFRVABODKAYFCB-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2S

> <MOLECULAR_WEIGHT>
163.238

> <EXACT_MASS>
163.066699355

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.561919851488796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-aminoethyl)sulfanyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-1.9428912375435148

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4842949081413

> <JCHEM_PKA_STRONGEST_BASIC>
9.714903258972168

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
42.452400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(2-carboxypropyl)cysteamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002169

> <GENERIC_NAME>
S-(2-carboxypropyl)-Cysteamine

> <SYNONYMS>
3-((2-aminoethyl)thio)-2-methyl-Propanoate; 3-((2-aminoethyl)thio)-2-methyl-Propanoic acid; S-(2-Carboxypropyl)cysteamine

$$$$