
  Mrv0541 02231218532D          

 16 15  0  0  1  0            999 V2000
   21.4432  -17.2748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1577  -16.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7287  -16.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4432  -18.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8721  -17.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0142  -17.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7287  -16.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7287  -18.5123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.5867  -16.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8721  -18.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3011  -17.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0156  -16.8623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7301  -17.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0156  -16.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4446  -16.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7301  -18.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000232

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1

> <INCHI_KEY>
RITKHVBHSGLULN-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O5S

> <MOLECULAR_WEIGHT>
250.272

> <EXACT_MASS>
250.062342258

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.361346952405434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.772326987239589

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.778372406015623

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.909886853124

> <JCHEM_PKA_STRONGEST_BASIC>
9.239048816250255

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
56.311400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-glutamylcysteine

> <JCHEM_VEBER_RULE>
0

$$$$
