Mrv2104 06072104212D          

 18 19  0  0  0  0            999 V2000
 9988.1631 9990.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0247 9990.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7391 9989.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1720 9992.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6007 9991.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5935 9987.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5933 9990.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8789 9989.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8789 9988.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.5933 9988.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3078 9988.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3078 9989.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8845 9990.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1700 9991.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4555 9990.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4554 9990.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1699 9989.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8845 9990.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  7  8  2  0  0  0  0
  8  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
 12  7  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
 18 13  1  0  0  0  0
  3 16  1  0  0  0  0
 14  4  1  0  0  0  0
 13  5  1  0  0  0  0
  1  8  1  0  0  0  0
 12  2  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000320

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(\C=C\C2=CC(O)=C(O)C=C2)=CC(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-OWOJBTEDSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.246

> <EXACT_MASS>
244.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05785246953706403

> <JCHEM_AVERAGE_POLARIZABILITY>
25.444283237993353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-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>
8.99495200373355

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405793112852761

> <JCHEM_PKA_STRONGEST_BASIC>
-6.17802613894337

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
69.4364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piceatannol

> <JCHEM_VEBER_RULE>
0

$$$$