3025
  -OEChem-04151912133D

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M  END
> <DATABASE_ID>
DB00527

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)

> <INCHI_KEY>
PUFQVTATUTYEAL-UHFFFAOYSA-N

> <FORMULA>
C20H29N3O2

> <MOLECULAR_WEIGHT>
343.4632

> <EXACT_MASS>
343.225977187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.78018722504145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.698162542000002

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.574410406505184

> <JCHEM_PKA_STRONGEST_BASIC>
9.044345732073333

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
102.12100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibucaine

> <JCHEM_VEBER_RULE>
0

$$$$