Mrv1652309042000372D          

 29 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -3.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -2.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -1.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -0.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -1.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 16  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002066

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1OC(S\C(CC2=CNC3=CC=CC=C23)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+

> <INCHI_KEY>
DNDNWOWHUWNBCK-LDADJPATSA-N

> <FORMULA>
C16H20N2O9S2

> <MOLECULAR_WEIGHT>
448.468

> <EXACT_MASS>
448.061021628

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44228011335246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[2-(1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-2.035592896571313

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44613996438503

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.434571872015419

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29475930802833805

> <JCHEM_POLAR_SURFACE_AREA>
181.89999999999998

> <JCHEM_REFRACTIVITY>
101.23349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[2-(1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002066

> <GENERIC_NAME>
Glucobrassicin

$$$$