Mrv2104 06072104322D          

 21 22  0  0  0  0            999 V2000
    1.2928   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -2.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -2.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -2.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001779

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1/C16H16O5/c1-9(10-3-5-12(21-2)6-4-10)16(20)15-13(18)7-11(17)8-14(15)19/h3-9,17-19H,1-2H3

> <INCHI_KEY>
UDALNYNLNYDPMV-UHFFFAOYNA-N

> <FORMULA>
C16H16O5

> <MOLECULAR_WEIGHT>
288.299

> <EXACT_MASS>
288.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10383471502257138

> <JCHEM_AVERAGE_POLARIZABILITY>
28.907874636444607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.139852202

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.650753699193581

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.945966471915967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6123264061509

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
78.1631

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6'-hydroxyangolensin

> <JCHEM_VEBER_RULE>
0

$$$$