Mrv1909 01172002032D          

 20 20  0  0  0  0            999 V2000
   -1.0720   -0.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    0.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9 14  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08987

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN(CC)C(CC)C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)

> <INCHI_KEY>
VTUSIVBDOCDNHS-UHFFFAOYSA-N

> <FORMULA>
C17H28N2O

> <MOLECULAR_WEIGHT>
276.417

> <EXACT_MASS>
276.220163528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9746867497093841

> <JCHEM_AVERAGE_POLARIZABILITY>
33.466380680719595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.456722392000001

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624082911894769

> <JCHEM_PKA_STRONGEST_BASIC>
8.585521332897846

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
87.47149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08987

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etidocaine

> <SYNONYMS>
Etidocaina; Etidocaine; Etidocainum

> <INTERNATIONAL_BRANDS>
Duranest

> <SALTS>
Etidocaine hydrochloride

$$$$