Mrv1718009061810422D          

 31 33  0  0  0  0            999 V2000
   -1.2412    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170   -3.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -1.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    3.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    2.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -1.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    1.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    2.4419    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26  3  1  0  0  0  0
 26 14  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  2  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06313

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)C1=C(C)OC2=C1C=CC(OC)=C2OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21O10P/c1-10-16(17(21)11-8-14(26-3)19(28-5)15(9-11)27-4)12-6-7-13(25-2)20(18(12)29-10)30-31(22,23)24/h6-9H,1-5H3,(H2,22,23,24)

> <INCHI_KEY>
MYDHDVLPMRNDAZ-UHFFFAOYSA-N

> <FORMULA>
C20H21O10P

> <MOLECULAR_WEIGHT>
452.352

> <EXACT_MASS>
452.087233874

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41494690937692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[6-methoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.203168047

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.52321956809748

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.543634027021353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9617222122574427

> <JCHEM_POLAR_SURFACE_AREA>
133.89000000000001

> <JCHEM_REFRACTIVITY>
109.33089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-methoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06313

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BNC105

$$$$