Mrv1572009151516302D          

 17 17  0  0  0  0            999 V2000
   24.3844  -17.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3844  -18.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1373  -18.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8483  -18.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8483  -17.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1373  -17.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5595  -18.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3123  -18.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0233  -18.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7345  -18.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4873  -18.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1983  -18.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5595  -19.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3123  -19.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7345  -19.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4873  -19.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3123  -20.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09088

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)(CN(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3

> <INCHI_KEY>
FDMBBCOBEAVDAO-UHFFFAOYSA-N

> <FORMULA>
C14H21NO2

> <MOLECULAR_WEIGHT>
235.327

> <EXACT_MASS>
235.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.96387978154298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(dimethylamino)-2-methylbutan-2-yl benzoate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.215041390333333

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.909710297659004

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
69.68340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stovaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09088

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Amylocaine

> <SYNONYMS>
1-(Dimethylamino)-2-methyl-2-butanol benzoate; Amyléine; Amylocaine; Stovaine

> <PRODUCTS>
Dentition Sirop De; Rhino Mex

> <SALTS>
Amylocaine hydrochloride

$$$$