Mrv2104 06072104302D          

 16 17  0  0  0  0            999 V2000
   -9.1179    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5304    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8804    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2929    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3553    0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    0.9544    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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  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
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001501

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C\C2=CC=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,15-16H/b5-4+

> <INCHI_KEY>
UFGKEFGYNRJIGO-SNAWJCMRSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.248

> <EXACT_MASS>
212.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03161015896768668

> <JCHEM_AVERAGE_POLARIZABILITY>
23.540391472876554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.705956208

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.261162946051906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.655242168646843

> <JCHEM_PKA_STRONGEST_BASIC>
-6.450093868779732

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
65.47460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4'-dihydroxystilbene

> <JCHEM_VEBER_RULE>
0

$$$$