165124
  -OEChem-10061700203D

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   -2.4535   -1.0006   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8731   -0.9549   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8401    1.7424   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332   -0.8146   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0951   -1.5144    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1529   -1.4337   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3150   -2.1332    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    4.0013   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -2.0928   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13380

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(C)(C)COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3

> <INCHI_KEY>
GUONSMXZEYTWML-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.424

> <EXACT_MASS>
327.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.891497264053015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-2-methylpropyl 2-hydroxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.4192373593333327

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.05403602532874

> <JCHEM_PKA_STRONGEST_BASIC>
8.994054560196986

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
95.32730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-2-methylpropyl hydroxydiphenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$