Mrv0541 02231219202D          

 17 16  0  0  0  0            999 V2000
    6.3113   -9.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363   -9.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488  -10.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -8.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363  -10.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738  -10.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863  -10.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6113  -10.9302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238  -11.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238  -10.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988  -10.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8488  -10.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613   -9.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863   -9.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8489   -8.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988  -10.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989   -8.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002034

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O6S/c9-5(7(11)12)1-3-17(15,16)4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
CMACTJDDABKNPX-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O6S

> <MOLECULAR_WEIGHT>
268.287

> <EXACT_MASS>
268.072906944

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19036937488643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(3-amino-3-carboxypropanesulfonyl)butanoic acid

> <ALOGPS_LOGP>
-3.98

> <JCHEM_LOGP>
-7.614971758808269

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.984092510680969

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2285570253590983

> <JCHEM_PKA_STRONGEST_BASIC>
8.99038614779422

> <JCHEM_POLAR_SURFACE_AREA>
160.77999999999997

> <JCHEM_REFRACTIVITY>
57.6572

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homolanthionine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002034

> <GENERIC_NAME>
Homolanthionine

> <SYNONYMS>
L-Homolanthionine

$$$$