3949
  -OEChem-06141816043D

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M  END
> <DATABASE_ID>
DB14065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CN2CCN(CC2)C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3

> <INCHI_KEY>
JQSAYKKFZOSZGJ-UHFFFAOYSA-N

> <FORMULA>
C27H30F2N2O3

> <MOLECULAR_WEIGHT>
468.545

> <EXACT_MASS>
468.22244916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.18712355052203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.082865542333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.731303961373706

> <JCHEM_POLAR_SURFACE_AREA>
34.17

> <JCHEM_REFRACTIVITY>
129.36860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lomerizine

> <JCHEM_VEBER_RULE>
1

$$$$