
  Mrv0541 08131209322D          

 25 24  0  0  0  0            999 V2000
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  1  0  0  0
 14  5  1  4  0  0  0
 14 11  2  0  0  0  0
  8 15  1  1  0  0  0
 15  9  2  0  0  0  0
 16  3  2  0  0  0  0
  9 17  1  4  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 23  6  1  0  0  0  0
  7 24  1  1  0  0  0
  8 25  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001035

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

> <INCHI_KEY>
VKLQBAQSSOPXGF-YUMQZZPRSA-N

> <FORMULA>
C12H19N3O7S

> <MOLECULAR_WEIGHT>
349.36

> <EXACT_MASS>
349.094370667

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.850632714377696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.864897705231508

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.675460862044939

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9148908954198953

> <JCHEM_PKA_STRONGEST_BASIC>
9.538644202326036

> <JCHEM_POLAR_SURFACE_AREA>
182.87

> <JCHEM_REFRACTIVITY>
80.1161

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(formylmethyl)glutathione

> <JCHEM_VEBER_RULE>
0

$$$$
