cis-piceatannol
  Mrv2104 06072104212D          

 20 21  0  0  0  0            999 V2000
   13.5162   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1037   -3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2787   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162   -5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8663   -5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1037   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8663   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8663   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288   -3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1037   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2787   -3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2787   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0413   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0413   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8663   -7.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288   -4.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288   -2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3411   -4.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162   -2.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3899   -7.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000337

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-

> <INCHI_KEY>
CDRPUGZCRXZLFL-UPHRSURJSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.246

> <EXACT_MASS>
244.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01868695118956803

> <JCHEM_AVERAGE_POLARIZABILITY>
24.30150905058958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
3.0988255646666665

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.49495200373355

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.905793112852761

> <JCHEM_PKA_STRONGEST_BASIC>
-5.67802613894337

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
69.43640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$