
  Mrv0541 02231219122D          

 22 21  0  0  1  0            999 V2000
    0.7738    0.1935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4870    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    0.6031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    1.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -1.2442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -2.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    0.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    0.6031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5165    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    1.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -0.6335    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  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000417

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

> <INCHI_KEY>
FHXAGOICBFGEBF-BQBZGAKWSA-N

> <FORMULA>
C11H17N3O7S

> <MOLECULAR_WEIGHT>
335.334

> <EXACT_MASS>
335.078720603

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.171722063243692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-5.131055833762799

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4918106639360333

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7570729370114142

> <JCHEM_PKA_STRONGEST_BASIC>
9.310913193711896

> <JCHEM_POLAR_SURFACE_AREA>
175.89

> <JCHEM_REFRACTIVITY>
74.09219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-formylglutathione

> <JCHEM_VEBER_RULE>
0

$$$$
