892
  Mrv0541 02231215052D          

 22 22  0  0  0  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00892

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

> <INCHI_KEY>
InChIKey=CMHHMUWAYWTMGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.831467268043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
308.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H28N2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.0462850066666673

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MASS>
308.4158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.758059209886714

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552187278182

> <JCHEM_POLAR_SURFACE_AREA>
64.79

> <JCHEM_REFRACTIVITY>
90.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxybuprocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00892

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxybuprocaine

> <SYNONYMS>
Benoxinate; BNX

> <BRANDS>
Benoxil; Cebesine; Conjuncain; Dorsacaine; Lacrimin; Novesin; Novesine; Prescaina

> <SALTS>
Oxybuprocaine Hydrochloride

$$$$