Mrv1652303102017012D          

 37 40  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 12  5  1  0  0  0  0
 13  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  2  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  2  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 33 13  1  0  0  0  0
 33 19  1  0  0  0  0
 34 14  1  0  0  0  0
 34 21  1  0  0  0  0
 35 15  1  0  0  0  0
 35 21  1  0  0  0  0
 36 20  1  0  0  0  0
 37 30  1  0  0  0  0
 37 31  1  0  0  0  0
 37 32  2  0  0  0  0
 37 36  1  0  0  0  0
M  CHG  1  37   1
M  END
> <DATABASE_ID>
BMDB0096262

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC1OC(OC2=CC(=O)C=C3OC(=C(O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O15S/c22-6-15-16(27)17(28)18(29)21(35-15)34-14-4-8(23)3-13-9(14)5-12(26)19(33-13)7-1-10(24)20(11(25)2-7)36-37(30,31)32/h1-5,15-18,21-22,27-29H,6H2,(H4-,24,25,26,30,31,32)/p+1

> <INCHI_KEY>
QDGJRVQOZZZZRT-UHFFFAOYSA-O

> <FORMULA>
C21H21O15S

> <MOLECULAR_WEIGHT>
545.44

> <EXACT_MASS>
545.05956757

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.95373913979564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-lambda6-sulfanylium

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-1.9040934285426119

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.239547756536126

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989697113409115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395350296185

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
124.37579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxydihydroxyoxo-lambda6-sulfanylium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096262

> <GENERIC_NAME>
[2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium

$$$$