
  Mrv0541 02231218542D          

 25 24  0  0  1  0            999 V2000
    0.6605    0.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0569    0.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.9300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -0.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -2.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8351   -2.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3097   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -2.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -0.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    1.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -0.3189    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  1  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000239

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
VDYDCVUWILIYQF-CSMHCCOUSA-N

> <FORMULA>
C13H21N3O8S

> <MOLECULAR_WEIGHT>
379.386

> <EXACT_MASS>
379.104935353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01191677645791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2R)-2-hydroxypropanoyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-5.369719009556091

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3439706397152102

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7417810781660186

> <JCHEM_PKA_STRONGEST_BASIC>
9.311036181511815

> <JCHEM_POLAR_SURFACE_AREA>
196.12

> <JCHEM_REFRACTIVITY>
84.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-lactoylglutathione

> <JCHEM_VEBER_RULE>
0

$$$$
