25022868
  -OEChem-01051815273D

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   -5.4858   -2.2367   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.4228   -0.6948 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -1.6977    0.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1857   -0.3177   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -1.8200    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    0.8634   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.8434   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.0579    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    0.5289   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.2262   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.6766    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -2.4293   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -1.3894    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -0.9603    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    0.6319   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -0.1135   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    2.4019   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    2.8525    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -2.5614   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -1.5214    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    3.2152    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -2.1074   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    4.6724   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -0.5820   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -2.5546   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4605    1.1115   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.6095   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    1.4191    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8955    1.2922   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06588

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1[C@@H](COC2=CC(O)=CC=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O4/c1-25-18-9-4-15(5-10-18)22-19-11-8-17(24)12-21(19)26-13-20(22)14-2-6-16(23)7-3-14/h2-12,20,22-24H,13H2,1H3/t20-,22-/m0/s1

> <INCHI_KEY>
KQCJZAUNKSGEFM-UNMCSNQZSA-N

> <FORMULA>
C22H20O4

> <MOLECULAR_WEIGHT>
348.398

> <EXACT_MASS>
348.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72103540622845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.454829680666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.222207124659077

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502423677050439

> <JCHEM_PKA_STRONGEST_BASIC>
-4.540132979037869

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
100.06700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$