Mrv0541 05061308572D          

 37 39  0  0  0  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
    2.1434    7.0125    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
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
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    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    2.4750    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
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 19 17  1  0  0  0  0
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 28 18  1  0  0  0  0
 32  8  1  0  0  0  0
 32 19  1  0  0  0  0
 33 10  1  0  0  0  0
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 34 11  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 12  1  0  0  0  0
 36 20  1  0  0  0  0
 37 29  1  0  0  0  0
 37 30  2  0  0  0  0
 37 31  2  0  0  0  0
 37 35  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029988

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2=CC=C(C\C(SC3OC(CO)C(O)C(O)C3O)=N/OS(O)(=O)=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO14S2/c1-8-13(23)15(25)17(27)19(32-8)33-10-4-2-9(3-5-10)6-12(21-35-37(29,30)31)36-20-18(28)16(26)14(24)11(7-22)34-20/h2-5,8,11,13-20,22-28H,6-7H2,1H3,(H,29,30,31)/b21-12+

> <INCHI_KEY>
DMPSBIMDSBBEQA-CIAFOILYSA-N

> <FORMULA>
C20H29NO14S2

> <MOLECULAR_WEIGHT>
571.573

> <EXACT_MASS>
571.102946021

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
54.12950056924251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-3.9928130436381437

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.013844286303645

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.139081590749913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797628976311596

> <JCHEM_POLAR_SURFACE_AREA>
245.25999999999993

> <JCHEM_REFRACTIVITY>
122.72859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucosinalbin 4-rhamnoside

> <CAS>
74542-19-1

$$$$