Mrv1572004221604172D          

 20 19  0  0  0  0            999 V2000
   -4.8509    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -0.6296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -1.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001125

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H

> <INCHI_KEY>
PPWHTZKZQNXVAE-UHFFFAOYSA-N

> <FORMULA>
C15H25ClN2O2

> <MOLECULAR_WEIGHT>
300.83

> <EXACT_MASS>
300.1604558

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.902316704415455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 4-(butylamino)benzoate hydrochloride

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.7920444443333325

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417555490390724

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
80.1698

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracaine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001125

> <NAME>
Tetracaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09085

> <DRUG_NAME>
Tetracaine

> <CAS_NUMBER>
136-47-0

> <UNII>
5NF5D4OPCI

$$$$