Mrv2104 06072104272D          

 27 29  0  0  0  0            999 V2000
   -3.9299   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.4125    0.0000 C   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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000902

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3

> <INCHI_KEY>
AREVFHPDZQHBHI-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07127640948357881

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687374094200216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.3795693926666672

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.556542224743726

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.114959121453861

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3027706073531045

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
96.7858

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pebrellin

> <JCHEM_VEBER_RULE>
0

$$$$