Mrv2104 06072104242D          

 19 20  0  0  0  0            999 V2000
 9999.0831 9998.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9435 9999.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.656010000.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.941410000.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6560 9997.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2247 9998.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2247 9999.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2282 9999.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5139 9999.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7994 9999.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7994 9998.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5138 9998.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2282 9998.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6547 9999.7175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.9402 9999.3050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.9402 9998.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.6547 9998.0676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.3691 9998.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.3691 9999.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1 11  1  0  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
 14 19  1  0  0  0  0
 18 19  1  0  0  0  0
 17  5  1  6  0  0  0
 16  6  1  1  0  0  0
 15  7  1  6  0  0  0
 14  3  1  1  0  0  0
 18  1  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000568

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/s2

> <INCHI_KEY>
BJRNKVDFDLYUGJ-WLEIBRHLNA-N

> <FORMULA>
C12H16O7

> <MOLECULAR_WEIGHT>
272.253

> <EXACT_MASS>
272.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0015169292479407502

> <JCHEM_AVERAGE_POLARIZABILITY>
26.07955285470758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-0.9019529206666663

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201773728176159

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.820455894002922

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923436865826

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
62.164200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-arbutin

> <JCHEM_VEBER_RULE>
0

$$$$