Mrv1652310111918482D          

 21 20  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  4  0  0  0
 13 11  2  0  0  0  0
 14  6  1  4  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  1  0  0  0  0
 21  1  1  0  0  0  0
 21  5  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB093758

> <DATABASE_NAME>
foodb

> <SMILES>
CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)

> <INCHI_KEY>
XXNFGCPBPYXDGU-UHFFFAOYSA-N

> <FORMULA>
C11H21N3O4S3

> <MOLECULAR_WEIGHT>
355.49

> <EXACT_MASS>
355.06941969

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.786208043412756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-3.846614748463866

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.694221954711935

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9359328355219034

> <JCHEM_PKA_STRONGEST_BASIC>
9.155325145819694

> <JCHEM_POLAR_SURFACE_AREA>
125.34

> <JCHEM_REFRACTIVITY>
89.4773

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093758

> <GENERIC_NAME>
Sulforaphane-cysteine-glycine

$$$$