9895264
  -OEChem-10051722493D

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    3.3841    2.0574    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.5941    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.5589    2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -2.5832   -0.7714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8452   -2.7565    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -1.3399   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.6053    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -1.4265    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.1414   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896    1.0054   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.2796    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -0.5464    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -1.5877   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    0.9363   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    0.5305    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -0.5110   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.5482    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4734   -1.6407    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    2.3324   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    1.5345   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C[C@@H](O)C2=CC(OC)=C(OC)C(OC)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1

> <INCHI_KEY>
LGZKGOGODCLQHG-CYBMUJFWSA-N

> <FORMULA>
C18H22O6

> <MOLECULAR_WEIGHT>
334.368

> <EXACT_MASS>
334.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17589954097903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.3445470566666664

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306262343593033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98786823758629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1147028540248414

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
89.7454

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$