Mrv1572011271515242D          

 21 21  0  0  0  0            999 V2000
   -1.4387   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -1.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  9  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11 14  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09342

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC1=CC(N)=CC=C1C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O3/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

> <INCHI_KEY>
CAJIGINSTLKQMM-UHFFFAOYSA-N

> <FORMULA>
C16H26N2O3

> <MOLECULAR_WEIGHT>
294.395

> <EXACT_MASS>
294.194342705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.20192397705729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
86.03580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propoxycaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09342

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propoxycaine

> <SYNONYMS>
Propoxycaine

> <SALTS>
Propoxycaine hydrochloride

$$$$