Mrv1652312081619472D          

 13 12  0  0  0  0            999 V2000
   -1.2503    2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -2.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001560

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2.ClH/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6H,2,10H2,1H3;1H

> <INCHI_KEY>
JAADDQHUJDUAKW-UHFFFAOYSA-N

> <FORMULA>
C9H12ClNO2

> <MOLECULAR_WEIGHT>
201.65

> <EXACT_MASS>
201.0556563

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.458905115639816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-aminobenzoate hydrochloride

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5046047806666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7762371036930076

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
47.53230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzocaine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001560

> <NAME>
Benzocaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01086

> <DRUG_NAME>
Benzocaine

> <CAS_NUMBER>
23239-88-5

> <UNII>
OG625Z9LEO

$$$$