3078
  -OEChem-10061700233D

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    0.3020   -3.8329    0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    2.5049    0.5419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    0.5484   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.3491   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    2.0099   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.7067    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.0811   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -2.0309    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.6970   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.6302    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -2.1793    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -1.2807    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056    0.0092   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.9941    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    3.9349    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    2.2445    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    0.5032    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    0.1862   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4161    0.8568   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    1.1893   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    1.3506   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    2.6030   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    2.1601   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2675    4.1285   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13482

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2C(=O)C(C)=C(OC2=C1CN(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3

> <INCHI_KEY>
ZXFQRFXLFWWKLX-UHFFFAOYSA-N

> <FORMULA>
C20H21NO3

> <MOLECULAR_WEIGHT>
323.392

> <EXACT_MASS>
323.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85772111826581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.1466610893333335

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.242239307795368

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
96.33420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimefline

> <JCHEM_VEBER_RULE>
1

$$$$