Mrv2304 09132318312D          

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   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18178

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(O)(C1=CC=CC=C1)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F3O/c1-2-15(20,12-7-4-3-5-8-12)13-9-6-10-14(11-13)16(17,18)19/h3-11,20H,2H2,1H3

> <INCHI_KEY>
DVASNQYQOZHAJN-UHFFFAOYSA-N

> <FORMULA>
C16H15F3O

> <MOLECULAR_WEIGHT>
280.29

> <EXACT_MASS>
280.107499592

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003002591632476562

> <JCHEM_AVERAGE_POLARIZABILITY>
26.67009275637939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol

> <JCHEM_LOGP>
4.532364175666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.345740033221773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522373309468797

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.49360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
flumecinol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB18178

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Flumecinol

> <SYNONYMS>
.alpha.-ethyl-3-(trifluoromethyl)benzhydrol; (+/-)-flumecinol; 1-(3-trifluoromethylphenyl)-1-phenylpropan-1-ol; 3-(trifluoromethyl)-.alpha.-ethylbenzhydrol; Benzenemethanol, .alpha.-ethyl-.alpha.-phenyl-3-(trifluoromethyl)-; Zyxorin

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