Mrv0541 02231219222D          

 14 13  0  0  0  0            999 V2000
    6.7037   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5616   -7.2787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905   -7.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7050   -7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4195   -7.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7050   -8.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9905   -6.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -7.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037   -6.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   -8.5162    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  1  2  0  0  0  0
 14  2  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002135

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
MXVUEJUCBIAFCN-UHFFFAOYSA-N

> <FORMULA>
C7H11NO5S

> <MOLECULAR_WEIGHT>
221.231

> <EXACT_MASS>
221.035793157

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.80333090569343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-2.6801036314833007

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1965969992774332

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7640168959213605

> <JCHEM_PKA_STRONGEST_BASIC>
8.941749339710118

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
49.05380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002135

> <GENERIC_NAME>
S-(3-oxo-3-carboxy-n-propyl)cysteine

$$$$