
  Mrv0541 02231219572D          

 22 21  0  0  1  0            999 V2000
   24.6614  -19.3585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9470  -20.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3745  -17.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9483  -17.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0891  -18.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2338  -18.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0903  -16.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9470  -18.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6614  -17.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8049  -18.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8035  -16.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8035  -17.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3759  -18.1210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6614  -20.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3759  -18.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5180  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5193  -17.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2324  -17.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0891  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2338  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0903  -17.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9470  -18.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
 13  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 12 11  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000659

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

> <INCHI_KEY>
PIUSLWSYOYFRFR-BQBZGAKWSA-N

> <FORMULA>
C11H19N3O7S

> <MOLECULAR_WEIGHT>
337.349

> <EXACT_MASS>
337.094370667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23063686454093

> <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-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.546901571803594

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.666798050217205

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7905798393173145

> <JCHEM_PKA_STRONGEST_BASIC>
9.311248246562217

> <JCHEM_POLAR_SURFACE_AREA>
179.04999999999998

> <JCHEM_REFRACTIVITY>
75.20209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-hydroxymethylglutathione

> <JCHEM_VEBER_RULE>
0

$$$$
