Mrv2104 06072104212D          

 20 22  0  0  1  0            999 V2000
    4.6020    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1743    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.7298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3164    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  1  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000270

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15?/m0/s1

> <INCHI_KEY>
RSYUFYQTACJFML-CFMCSPIPSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.272

> <EXACT_MASS>
274.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010990017163829816

> <JCHEM_AVERAGE_POLARIZABILITY>
27.83095555881842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.098672337

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.73235399932241

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.14976039466817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.284344058739364

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
72.01880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$