Mrv2104 06072104202D          

 24 26  0  0  0  0            999 V2000
 9999.2874 9998.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.287410000.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8561 9998.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.856110001.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4248 9998.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.140410001.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.424810000.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.575110000.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.856110000.6183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.141610000.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1416 9999.3807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8561 9998.9683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5706 9999.3807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.570610000.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.716710000.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.002110000.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0021 9999.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7166 9998.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.144410000.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.430010000.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4300 9999.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1444 9998.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8589 9999.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.858910000.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  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
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13  1  1  1  0  0  0
 12  3  1  6  0  0  0
  9  4  1  1  0  0  0
 11  5  1  1  0  0  0
 10  7  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  0  0  0  0
 19 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24  8  2  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000240

> <DATABASE_NAME>
phytohub

> <SMILES>
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=1/C15H16O9/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/t10-,12-,13+,14-,15-/s2

> <INCHI_KEY>
XHCADAYNFIFUHF-TYKRLAFXNA-N

> <FORMULA>
C15H16O9

> <MOLECULAR_WEIGHT>
340.284

> <EXACT_MASS>
340.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07103959832912354

> <JCHEM_AVERAGE_POLARIZABILITY>
31.583046709649228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.0918391213333336

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
145.91

> <JCHEM_REFRACTIVITY>
77.65480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
esculin

> <JCHEM_VEBER_RULE>
0

$$$$