Mrv1902 04151916132D          

 25 26  0  0  0  0            999 V2000
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   -1.7587    1.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3261    1.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    1.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4814    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
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  8 13  2  0  0  0  0
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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>
PUFQVTATUTYEAL-UHFFFAOYSA-N

> <FORMULA>
C20H29N3O2

> <MOLECULAR_WEIGHT>
343.4632

> <EXACT_MASS>
343.225977187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.78018722504145

> <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

> <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>
102.12100000000001

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00915

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Cinchocaine

> <SYNONYMS>
2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide; 2-butoxy-N-(α-diethylaminoethyl)cinchoninamide; 2-butoxy-N-(β-diethylaminoethyl)cinchoninamide; 2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide; 2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide; 2-butoxyquinoline-4-carboxylic acid diethylaminoethylamide; 2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide; Cinchocaine; Cinchocainum; Cincocainio; Dibucaine; N-(2-(diethylamino)ethyl)-2-butoxycinchoninamide; α-butyloxycinchonic acid-γ-diethylethylenediamine; α-butyloxycinchoninic acid diethylethylenediamide

> <PRODUCTS>
CVS Hemorrhoidal Topical Analgesic; Dibucaine; Dibucaine HCl 0.5% / Lidocaine 15% / Phenylephrine HCl 1% / Prilocaine 5%; Dibucaine Topical Anesthetic 1% Hemorrhoidal; Nupercainal; Nupercainal Anesthetic Ointment 1%; Nupercainal Antiseptic Cream; Odan Proctomyxin HC; Odan Proctomyxin HC Suppositories; Precaine; Proctol Ointment; Proctol Suppositories; Proctosedyl; Proctosedyl Ointment; Proctosedyl Sup; Proctosedyl Suppositories; Proctosone Ont; Proctosone Sup; T.R.U.E. Test Thin-Layer Rapid Use Patch Test; Teva-proctosone

> <INTERNATIONAL_BRANDS>
Cincain; Nupercaine; Sovcaine

> <SALTS>
Cinchocaine hydrochloride

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