Mrv0541 02241217072D          

 31 33  0  0  0  0            999 V2000
    2.2994   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -1.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    1.2315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.2998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031763

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C(C\C(SC3OC(CO)C(O)C(O)C3O)=N\OS(O)(=O)=O)=CNC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-

> <INCHI_KEY>
IIAGSABLXRZUSE-UNOMPAQXSA-N

> <FORMULA>
C17H22N2O10S2

> <MOLECULAR_WEIGHT>
478.494

> <EXACT_MASS>
478.071586314

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.759278955913445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-2.2536511100401904

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.446550790312209

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.562480327532678

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3666320891423397

> <JCHEM_POLAR_SURFACE_AREA>
191.13

> <JCHEM_REFRACTIVITY>
107.69669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methoxyglucobrassicin

> <CAS>
83327-21-3

$$$$