Mrv1718004231811592D          

 14 14  0  0  0  0            999 V2000
   -0.3561    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610    1.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -1.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6 10  2  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11148

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3

> <INCHI_KEY>
IUWVALYLNVXWKX-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.246

> <EXACT_MASS>
193.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.963313915935288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-aminobenzoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.471695840666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7610947055773134

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
56.657300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butamben

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11148

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Butamben

> <SYNONYMS>
Butamben; Butyl aminobenzoate

> <PRODUCTS>
Cetacaine Anesthetic; Cetacaine Liquid; Cetacaine Spray; Cetacaine Topical Anesthetic; Exactacain Topical Anesthetic; One Touch Advanced Topical Anesthetic Bubble Gum; One Touch Advanced Topical Anesthetic Cherry; One Touch Advanced Topical Anesthetic Gel Cool Mint; One Touch Advanced Topical Anesthetic Strawberry Ice

> <SALTS>
Butamben picrate

$$$$