2312
  -OEChem-10061700233D

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M  END
> <DATABASE_ID>
DB13488

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCOC1(CC2=CC=CC=C2)CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3

> <INCHI_KEY>
FYJJXENSONZJRG-UHFFFAOYSA-N

> <FORMULA>
C19H31NO

> <MOLECULAR_WEIGHT>
289.463

> <EXACT_MASS>
289.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87942984386172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(1-benzylcycloheptyl)oxy]propyl}dimethylamine

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.383895929

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.457462682242033

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
90.76939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bencyclane

> <JCHEM_VEBER_RULE>
1

$$$$