6452099
  -OEChem-12101914103D

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    4.9699   -2.1210    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    3.2904   -1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -1.4415   -1.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.9321    2.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -1.8695    0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    0.9034   -0.9223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3580    2.2965   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.1408   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    2.8040    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    2.0426    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.6801    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    0.1666   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    4.2089    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   -1.1161   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    3.3726   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -0.0551    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -1.8008   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -1.2867    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.0441    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -0.3005   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -0.9861   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -0.7298    1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -3.2219   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.2007    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -0.5603   -2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.4188    3.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -3.2856    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.9841   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    1.9089    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    2.6281    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    4.3555    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    4.8870    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -1.5434   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    0.3368    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.3382    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4456   -3.3592   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -4.1316    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4810   -0.3133   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15590

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@H]1C2=C(COC2=O)CC2=C1C=C1OCOC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3/t19-/m1/s1

> <INCHI_KEY>
OPGVEBTYBAOEHZ-LJQANCHMSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.395

> <EXACT_MASS>
396.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.436902004375476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7,11(15)-tetraen-12-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.9300695486666672

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.067891642245225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.267752927122354

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
103.0206

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

$$$$