Mrv2104 06072104302D          

 30 33  0  0  1  0            999 V2000
   18.2249  -14.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2249  -14.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9393  -15.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6538  -14.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6538  -14.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9393  -13.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3683  -15.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0827  -14.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0827  -14.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3683  -13.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7973  -15.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5117  -14.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5117  -14.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7973  -13.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3683  -12.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5105  -13.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5105  -15.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7973  -12.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2285  -15.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7973  -16.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0951  -16.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0953  -17.3576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8099  -17.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5119  -17.3643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5118  -16.5394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3908  -17.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3908  -18.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8100  -18.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2287  -17.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2284  -16.1254    0.0000 O   0  0  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 20 11  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  1  0  0  0
 25 30  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001422

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC1=CC(O)=C(O)C=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1

> <INCHI_KEY>
CDYBOKJASDEORM-HBVDJMOISA-N

> <FORMULA>
C19H18O11

> <MOLECULAR_WEIGHT>
422.342

> <EXACT_MASS>
422.0849114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.729027364515409

> <JCHEM_AVERAGE_POLARIZABILITY>
39.48967579360199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.36194197133333317

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.688172434905111

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.002617793909583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654223

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
97.85819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isomangiferin

> <JCHEM_VEBER_RULE>
0

$$$$