Mrv1909 03112016562D          

 22 22  0  0  0  0            999 V2000
   -0.7214    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    0.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -0.8719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    0.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  8  2  0  0  0  0
  6  1  2  0  0  0  0
  7  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11 14  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  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 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00892

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC1=CC(=CC=C1N)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>
CMHHMUWAYWTMGS-UHFFFAOYSA-N

> <FORMULA>
C17H28N2O3

> <MOLECULAR_WEIGHT>
308.4158

> <EXACT_MASS>
308.209992772

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9982992983653884

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83146726804301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00817

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxybuprocaine

> <SYNONYMS>
4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid; 4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester; 4-Amino-3-n-butoxy-benzoesäure-diäthylaminoäthylester; Benoxinate; BNX; Butoxyaminobenzoyldiethylaminoethanol; Oxibuprocaina; Oxybucaine; Oxybuprocaine; Oxybuprocainum; Oxyriprocaine

> <PRODUCTS>
Altafluor; Fluorescein Sodium & Benoxinate Hydrochloride Ophthalmic Solution, USP; Fluorescein Sodium and Benoxinate Hydrochloride; Fluorox; Fluress; Fluress Liq Oph; Flurox; Minims Benoxinate Hydrochloride 0.4%

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

> <SALTS>
Oxybuprocaine hydrochloride

$$$$