Mrv1652304282203022D          

 26 28  0  0  0  0            999 V2000
   -2.9808    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4658    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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  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
 15 24  1  0  0  0  0
 22 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC2=C(OC1)C=C(O)C(C(=O)\C=C\C1=CC=C(O)C(O)=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-11-2-5-13-18(26-10-11)9-17(24)19(20(13)25)15(22)7-4-12-3-6-14(21)16(23)8-12/h2-4,6-9,21,23-25H,5,10H2,1H3/b7-4+

> <INCHI_KEY>
JNDKJNCDJCKGNJ-QPJJXVBHSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.104405482329405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(6,8-dihydroxy-3-methyl-2,5-dihydro-1-benzoxepin-7-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.784765668

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.096663014664626

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.831298208796024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9043353544639166

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
99.02

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(6,8-dihydroxy-3-methyl-2,5-dihydro-1-benzoxepin-7-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0054804

> <GENERIC_NAME>
3',4'-Dihydrooxepino-6'-hydroxybutein

$$$$