
  Mrv0541 08131209302D          

 24 24  0  0  0  0            999 V2000
   -3.7125    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5704    0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1414    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    1.3480    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -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
  9 16  1  4  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  6  1  0  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
M2MDB001001

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(C[S+]1CC1)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1

> <INCHI_KEY>
PWVNIRRYQGQWMG-YUMQZZPRSA-O

> <FORMULA>
C12H20N3O6S

> <MOLECULAR_WEIGHT>
334.369

> <EXACT_MASS>
334.107281077

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.645072472148456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]thiiran-1-ium

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.958031905307992

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5623694939468056

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5687251764071068

> <JCHEM_PKA_STRONGEST_BASIC>
9.538255742995663

> <JCHEM_POLAR_SURFACE_AREA>
165.79999999999998

> <JCHEM_REFRACTIVITY>
76.7581

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathione episulfonium ion

> <JCHEM_VEBER_RULE>
0

$$$$
