16678087
  -OEChem-09061810423D

 52 54  0     0  0  0  0  0  0999 V2000
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   -4.3602   -0.9896    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -3.3915    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    3.3456   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.5152   -2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -0.0451    2.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -1.0745    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7727   -0.2583    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    0.8571   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    1.3642    1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    0.1796    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    1.5470   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    0.1519    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    2.2522   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -1.0119    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    2.1250   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -1.0360    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    1.2706   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -2.2090    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -2.2236    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    3.6824   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    1.0147    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.7781   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.0173   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    0.2194    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -0.2966    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -4.0730   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -1.7880   -2.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -1.2076    3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -0.4077   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -1.1067    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -3.1671    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    4.0808   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    4.2520    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    3.8533   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    1.4191    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    0.9983   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -4.3427   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -3.4541   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -4.9898   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -2.0484   -3.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -2.5561   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.7489   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -2.1076    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.1285    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.2830    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    0.1193   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948    0.2953    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   -1.1598    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06313

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MYDHDVLPMRNDAZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$