6857
  -OEChem-10061700283D

 44 45  0     0  0  0  0  0  0999 V2000
    1.4437    1.1336    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.5094    0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -0.3377    0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -2.3048    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999   -3.1918   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -0.8766    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    1.3167    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -4.6442    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    1.7380   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -0.0188    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248    0.7845    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.6791   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    0.1043    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    2.2476   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    3.0739   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -5.5089   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    3.5729   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    3.9852   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    0.2256    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -1.4695   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -2.6755    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -2.3828    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -3.1449   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.8047   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -5.0489    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -4.6928    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -0.3757    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    1.1128   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    1.5155    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.2838    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.6947   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    1.9480    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    3.4230   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -5.5062   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -5.1492   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -6.5433   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    4.2838   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    5.0169   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.5943   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -0.5250    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    1.0550    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707   -2.1549   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -1.1549   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -2.0777   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13683

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O/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

> <INCHI_KEY>
XNMYNYSCEJBRPZ-UHFFFAOYSA-N

> <FORMULA>
C17H24N2O

> <MOLECULAR_WEIGHT>
272.392

> <EXACT_MASS>
272.188863401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <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

> <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

> <JCHEM_VEBER_RULE>
1

$$$$