15488
  -OEChem-10032318013D

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M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB18588

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1

> <INCHI_KEY>
ZFQMTVNLDNXRNQ-UHFFFAOYSA-O

> <FORMULA>
C21H29N2O

> <MOLECULAR_WEIGHT>
325.475

> <EXACT_MASS>
325.227439982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999992754

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57131966193523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium

> <JCHEM_LOGP>
0.4050498605282553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.535230687592794

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.139891752454869

> <JCHEM_PKA_STRONGEST_BASIC>
-5.224246567625837

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
114.45580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
denatonium

> <JCHEM_VEBER_RULE>
1

$$$$