Mrv1572004221605302D          

 20 20  0  0  0  0            999 V2000
   -1.4289    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019195

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC1CCCCN1CCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2.ClH/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15;/h2-4,9-10,14H,5-8,11-13H2,1H3;1H

> <INCHI_KEY>
ZXSGQNYQJIUMQN-UHFFFAOYSA-N

> <FORMULA>
C16H24ClNO2

> <MOLECULAR_WEIGHT>
297.82

> <EXACT_MASS>
297.1495567

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.926117112763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methylpiperidin-1-yl)propyl benzoate hydrochloride

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.3222681976666664

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.63999381928483

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
77.5286

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperocaine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Piperocaine hydrochloride

> <CAS>
533-28-8

$$$$