Mrv2104 06072104272D          

 25 27  0  0  0  0            999 V2000
    0.7008    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  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 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000882

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3

> <INCHI_KEY>
DRRWBCNQOKKKOL-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.46033441834395505

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96485549698403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.5372406583333333

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.6825429105943

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.101252707592202

> <JCHEM_PKA_STRONGEST_BASIC>
-4.390903718177722

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eupatilin

> <JCHEM_VEBER_RULE>
0

$$$$