Mrv1902 04151916132D          

 26 26  0  0  0  0            999 V2000
    5.8575    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -1.7630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623    1.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    0.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000639

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H

> <INCHI_KEY>
IVHBBMHQKZBJEU-UHFFFAOYSA-N

> <FORMULA>
C20H30ClN3O2

> <MOLECULAR_WEIGHT>
379.924

> <EXACT_MASS>
379.202654926

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.78018740700527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide hydrochloride

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.698162542000002

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.574410406505184

> <JCHEM_PKA_STRONGEST_BASIC>
9.044345732073333

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
102.121

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibucaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000639

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001401

> <NAME>
Cinchocaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00527

> <DRUG_NAME>
Cinchocaine

> <CAS_NUMBER>
61-12-1

> <UNII>
Z97702A5DG

$$$$