Sinalbin
  Mrv2104 02162410022D          

 27 28  0  0  0  0            999 V2000
   -1.5014    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.1933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    3.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    3.3704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    4.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    1.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4932    1.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8572    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6404    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 21  1  0  0  0  0
 21 23  2  0  0  0  0
 25 27  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000819

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9?,11-,12+,13?,14+/s2

> <INCHI_KEY>
WWBNBPSEKLOHJU-QOGWPGSMNA-N

> <FORMULA>
C14H19NO10S2

> <MOLECULAR_WEIGHT>
425.42

> <EXACT_MASS>
425.045038164

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0031663472369101

> <JCHEM_AVERAGE_POLARIZABILITY>
38.67574339572958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.5786884363970968

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498676278596433

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6576391358880302

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5548337300453177

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
92.12790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$