527
  Mrv0541 02231214452D          

 25 26  0  0  0  0            999 V2000
    3.0790    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00527

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O2/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)

> <INCHI_KEY>
InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77996698487488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
343.225977187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29N3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.698162542000002

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
343.4632

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.574410406507933

> <JCHEM_PKA_STRONGEST_BASIC>
9.044345732080648

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
102.12100000000001

> <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>
DB00527

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinchocaine

> <SYNONYMS>
Dibucaine

> <BRANDS>
Cincain; Nupercainal; Nupercaine

> <SALTS>
Cinchocaine hydrochloride

$$$$