Mrv0541 02231219592D          

 12 12  0  0  0  0            999 V2000
   24.5246  -19.2761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.6680  -20.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3811  -20.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9536  -21.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956  -21.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5246  -20.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2390  -20.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2390  -19.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8101  -19.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9536  -20.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956  -20.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8101  -20.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021678

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1CSCC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
XIVVIYYWXOMYOD-UHFFFAOYSA-N

> <FORMULA>
C6H7NO4S

> <MOLECULAR_WEIGHT>
189.189

> <EXACT_MASS>
189.009578407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.742746598674444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.17451539200000016

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8368476036818007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.098254316933509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6936156915636578

> <JCHEM_POLAR_SURFACE_AREA>
86.96

> <JCHEM_REFRACTIVITY>
41.48780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanthionine ketimine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lanthionine ketimine

> <CAS>
83923-11-9

$$$$