Mrv0541 02231220412D          

 14 13  0  0  1  0            999 V2000
   17.3510   -5.3996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -6.2246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -7.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4945   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220   -8.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2075   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0655   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0655   -4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366   -6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220   -7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006512

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CSSCC(O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1

> <INCHI_KEY>
MAFDYIDMXCXBRB-WUCPZUCCSA-N

> <FORMULA>
C6H11NO5S2

> <MOLECULAR_WEIGHT>
241.285

> <EXACT_MASS>
241.007863847

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.105696041289708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-3.6464472116655497

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.560210797648136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6834861757602564

> <JCHEM_PKA_STRONGEST_BASIC>
9.040677528575356

> <JCHEM_POLAR_SURFACE_AREA>
120.84999999999998

> <JCHEM_REFRACTIVITY>
53.21430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hcetc

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006512

> <GENERIC_NAME>
3-Mercaptolactate-cysteine disulfide

> <SYNONYMS>
3-((2-carboxy-2-hydroxyethyl)dithio)-L-Alanine; Beta-mercaptolactate cysteine disulfide; Hcetc; S-(2-Hydroxy-2-carboxyethylthio)cysteine

$$$$