Cysteinylglycine.mol
  Mrv1652309032023512D          

 11 10  0  0  0  0            999 V2000
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  8  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  2  6  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021891

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
ZUKPVRWZDMRIEO-VKHMYHEASA-N

> <FORMULA>
C5H10N2O3S

> <MOLECULAR_WEIGHT>
178.21

> <EXACT_MASS>
178.041212886

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.967003992118627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-amino-3-sulfanylpropanamido]acetic acid

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.900224044778602

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981290674103914

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6045336684101867

> <JCHEM_PKA_STRONGEST_BASIC>
8.075279909891346

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
41.027100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Cys-Gly

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021891

> <GENERIC_NAME>
Cysteinylglycine

$$$$