Mrv1572004221604422D          

 22 21  0  0  0  0            999 V2000
    2.9259   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001348

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCOC1=C(C=CC(N)=C1)C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H

> <INCHI_KEY>
GITPCGSPKUQZTE-UHFFFAOYSA-N

> <FORMULA>
C16H27ClN2O3

> <MOLECULAR_WEIGHT>
330.85

> <EXACT_MASS>
330.1710204

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.29271850433193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-amino-2-propoxybenzoate hydrochloride

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.601716341666667

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961551473723942

> <JCHEM_POLAR_SURFACE_AREA>
64.79

> <JCHEM_REFRACTIVITY>
86.03579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propoxycaine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001348

> <NAME>
Propoxycaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09342

> <DRUG_NAME>
Propoxycaine

> <CAS_NUMBER>
550-83-4

> <UNII>
K490D39G46

$$$$