Mrv1652312041601202D          

 25 26  0  0  0  0            999 V2000
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6812    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 17 22  1  6  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
M  CHG  2  12  -1  25   1
M  END
> <DATABASE_ID>
DBSALT001955

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OC[C@H]1O[C@@H](OC2=C([O-])C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O9.Na/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;/q;+1/p-1/t10-,12-,13+,14-,15-;/m1./s1

> <INCHI_KEY>
ZVHOSRMJDHCBSF-QWFKVUSTSA-M

> <FORMULA>
C15H15NaO9

> <MOLECULAR_WEIGHT>
362.266

> <EXACT_MASS>
362.06137634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.082042220992737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-7-olate

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.0918391213333336

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200222650441898

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.116544190796061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549120067

> <JCHEM_POLAR_SURFACE_AREA>
148.74

> <JCHEM_REFRACTIVITY>
88.20509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001955

> <NAME>
Esculin sodium

> <DRUG_DRUGBANK_ID>
DB13155

> <DRUG_NAME>
Esculin

> <CAS_NUMBER>
96997-92-1

> <UNII>
951F046A5J

$$$$