Mrv1909 03112016572D          

 23 22  0  0  0  0            999 V2000
    4.2780   -0.5335    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    2.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    1.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -0.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.6459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -0.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  9  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 15  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000226

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCOC1=CC(=CC=C1N)C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O3.ClH/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;1H

> <INCHI_KEY>
PRGUDWLMFLCODA-UHFFFAOYSA-N

> <FORMULA>
C17H29ClN2O3

> <MOLECULAR_WEIGHT>
344.877

> <EXACT_MASS>
344.186670511

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892510892484849

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73233277267627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
DBSALT000226

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001482

> <NAME>
Oxybuprocaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00892

> <DRUG_NAME>
Oxybuprocaine

> <CAS_NUMBER>
5987-82-6

> <UNII>
0VE4U49K15

$$$$