Mrv0541 02231219312D          

 15 14  0  0  1  0            999 V2000
   28.2117  -14.0127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.0696  -14.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6393  -13.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2117  -14.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3551  -12.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3538  -14.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6406  -14.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0682  -12.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6406  -14.0127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0682  -13.6002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9262  -13.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4971  -13.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7828  -14.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3551  -13.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3538  -14.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  9  7  1  1  0  0  0
 10  8  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002399

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O5S/c8-4(6(10)11)1-2-15(14)3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-,15?/m0/s1

> <INCHI_KEY>
JNUGGJHCMRWUDV-FMMPLYQGSA-N

> <FORMULA>
C7H14N2O5S

> <MOLECULAR_WEIGHT>
238.261

> <EXACT_MASS>
238.062342258

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.812631619771928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethanesulfinyl]butanoic acid

> <ALOGPS_LOGP>
-4.16

> <JCHEM_LOGP>
-7.781679131338605

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.0380252164398796

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3336077563224649

> <JCHEM_PKA_STRONGEST_BASIC>
9.198622559762587

> <JCHEM_POLAR_SURFACE_AREA>
143.70999999999998

> <JCHEM_REFRACTIVITY>
53.20500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cystathionine sulfoxide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002399

> <GENERIC_NAME>
Cystathionine sulfoxide

> <SYNONYMS>
cystathionine sulfoxide; [R-(R*,S*)]-2-amino-4-[(2-amino-2-carboxyethyl)sulfinyl]-butanoate; [R-(R*,S*)]-2-amino-4-[(2-amino-2-carboxyethyl)sulfinyl]-butanoic acid

$$$$