Mrv2104 06072104302D          

 35 39  0  0  0  0            999 V2000
   -2.2285    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -2.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    2.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    3.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    3.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -3.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  1 29  1  0  0  0  0
 15 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
 25 33  1  0  0  0  0
 27 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001568

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C1\C(C(C2=C1C=C(O)C=C2O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-

> <INCHI_KEY>
BIQMSWPBPAKGSE-AQHIEDMUNA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09924510434037341

> <JCHEM_AVERAGE_POLARIZABILITY>
47.514395850367215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
5.682431151

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.77650109548562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.306599216474755

> <JCHEM_PKA_STRONGEST_BASIC>
-5.465631143541424

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
130.2064

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$