Mrv2104 06072104302D          

 18 19  0  0  0  0            999 V2000
    4.5734   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -4.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -4.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    1.9427    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
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001516

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+

> <INCHI_KEY>
KUWZXOMQXYWKBS-NSCUHMNNSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.274

> <EXACT_MASS>
242.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.032590968700894826

> <JCHEM_AVERAGE_POLARIZABILITY>
26.569004865120604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.548284942333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.245379076698947

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.635714115937514

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838664480653452

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
71.93780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinostilbene

> <JCHEM_VEBER_RULE>
0

$$$$