Mrv1909 07282219102D          

 25 27  0  0  0  0            999 V2000
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  2  0  0  0  0
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 18  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
  5  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16885

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1

> <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>
34.968535455409096

> <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>
4-(2-{[5-methyl-1-(naphthalen-2-yl)pyrazol-3-yl]oxy}ethyl)morpholine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16885

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eupatilin

$$$$