Mrv0541 08261312252D          

 22 21  0  0  0  0            999 V2000
    3.5043    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    1.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -0.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    0.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    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 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  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>
DBSALT000459

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
BFUUJUGQJUTPAF-UHFFFAOYSA-N

> <FORMULA>
C16H27ClN2O3

> <MOLECULAR_WEIGHT>
330.85

> <EXACT_MASS>
330.171020447

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892636406971722

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5538979364697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate hydrochloride

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.601716341666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552253097953

> <JCHEM_POLAR_SURFACE_AREA>
64.79

> <JCHEM_REFRACTIVITY>
86.03579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000459

> <NAME>
Proparacaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00807

> <DRUG_NAME>
Proparacaine

> <CAS_NUMBER>
5875-06-9

> <UNII>
U96OL57GOY

$$$$