 
  Mrv0541 02231218202D          
 
 14 13  0  0  1  0            999 V2000
   11.4612   -9.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1305   -9.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -9.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612  -10.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8416   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0390   -9.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   -8.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5945   -9.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3056   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0167   -9.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7278   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0167   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4389   -9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7278  -10.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000038

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

> <INCHI_KEY>
ILRYLPWNYFXEMH-WHFBIAKZSA-N

> <FORMULA>
C7H14N2O4S

> <MOLECULAR_WEIGHT>
222.262

> <EXACT_MASS>
222.067427636

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.019225123950264

> <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-carboxyethyl]sulfanyl}butanoic acid

> <ALOGPS_LOGP>
-4.01

> <JCHEM_LOGP>
-5.818502121951177

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.514696511113594

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.793798721038319

> <JCHEM_PKA_STRONGEST_BASIC>
9.659588767699923

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
51.568900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cystathionine

> <JCHEM_VEBER_RULE>
0

$$$$
