Mrv0541 05061310252D          

 28 27  0  0  0  0            999 V2000
    3.3235    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681   -2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -3.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2082   -3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9382   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    0.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.3769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 21  2  0  0  0  0
 27  6  1  0  0  0  0
 27  7  1  0  0  0  0
 27 22  2  0  0  0  0
 28  1  1  0  0  0  0
 28  7  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB017735

> <DATABASE_NAME>
foodb

> <SMILES>
CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\N=C(/O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O10S4/c1-28(23,24)7-27(22)6-26(21)5-25(20)4-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h8-9H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
YJXVNZXKWINDJO-UHFFFAOYSA-N

> <FORMULA>
C12H22N2O10S4

> <MOLECULAR_WEIGHT>
482.57

> <EXACT_MASS>
482.015727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8351234281879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-7.743896253373163

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.003896701934281

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3924020434868565

> <JCHEM_PKA_STRONGEST_BASIC>
9.337024086481978

> <JCHEM_POLAR_SURFACE_AREA>
218.55999999999997

> <JCHEM_REFRACTIVITY>
103.6813

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017735

> <GENERIC_NAME>
Lentinic acid

$$$$