Mrv1572004221604442D          

 21 21  0  0  0  0            999 V2000
   -4.1439    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018278

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCCCC1=CC2=CC=CC=C2C(OCCN(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O.ClH/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3;/h6-8,10,13H,4-5,9,11-12H2,1-3H3;1H

> <INCHI_KEY>
SEYCAKMZVYADRS-UHFFFAOYSA-N

> <FORMULA>
C17H25ClN2O

> <MOLECULAR_WEIGHT>
308.85

> <EXACT_MASS>
308.1655411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98662958732284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(3-butylisoquinolin-1-yl)oxy]ethyl}dimethylamine hydrochloride

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.9215242783333344

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.63764975295575

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
83.5675

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinisocaine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dimethisoquin hydrochloride

> <CAS>
2773-92-4

$$$$