Mrv0541 02231219192D          

 13 13  0  0  1  0            999 V2000
   17.9424   -3.4365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3736   -5.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6862   -5.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646   -6.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7953   -6.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299   -5.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865   -4.8858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1174   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6031   -4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4568   -4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1415   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9182   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2732   -4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002015

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)[C@H]1CCSCC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

> <INCHI_KEY>
XJUQJVUYGRTQGI-SCSAIBSYSA-N

> <FORMULA>
C7H9NO4S

> <MOLECULAR_WEIGHT>
203.216

> <EXACT_MASS>
203.025228471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.442346082610634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.3903825910000002

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9664414229319367

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2398428110676822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2790816811427703

> <JCHEM_POLAR_SURFACE_AREA>
86.96

> <JCHEM_REFRACTIVITY>
46.199200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cystathionine ketimine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002015

> <GENERIC_NAME>
Cystathionine ketimine

> <SYNONYMS>
(5R)-2,5,6,7-tetrahydro-1,4-Thiazepine-3,5-dicarboxylic acid

$$$$