143
  Mrv0541 02231214282D          

 20 19  0  0  1  0            999 V2000
    6.3799   -1.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
 13  8  1  6  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000048

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
RWSXRVCMGQZWBV-WDSKDSINSA-N

> <FORMULA>
C10H17N3O6S

> <MOLECULAR_WEIGHT>
307.323

> <EXACT_MASS>
307.083805981

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.112831939770334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-4.884693972571516

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7373139999664193

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9366094710123818

> <JCHEM_PKA_STRONGEST_BASIC>
9.223740958328674

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
69.11490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathione

> <JCHEM_VEBER_RULE>
0

$$$$
