60698
  -OEChem-10051722043D

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M  END
> <DATABASE_ID>
DB09175

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C1=NC=CN=C1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2

> <INCHI_KEY>
BJZZDOLVVLWFHN-UHFFFAOYSA-N

> <FORMULA>
C22H24N4O2

> <MOLECULAR_WEIGHT>
376.46

> <EXACT_MASS>
376.189926029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.364882987509986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(2-phenylethyl)piperidin-4-yl]-N-(pyrazin-2-yl)furan-2-carboxamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.1884964596666663

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.40872109188861

> <JCHEM_POLAR_SURFACE_AREA>
62.470000000000006

> <JCHEM_REFRACTIVITY>
107.91670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirfentanil

> <JCHEM_VEBER_RULE>
0

$$$$