Mrv1909 01172002032D          

 21 20  0  0  0  0            999 V2000
    4.7810    0.6244    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    1.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    0.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10 15  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001431

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCN(CC)C(CC)C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O.ClH/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5;/h9-11,15H,6-8,12H2,1-5H3,(H,18,20);1H

> <INCHI_KEY>
LMWQQUMMGGIGJQ-UHFFFAOYSA-N

> <FORMULA>
C17H29ClN2O

> <MOLECULAR_WEIGHT>
312.88

> <EXACT_MASS>
312.1968413

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9746867497093841

> <JCHEM_AVERAGE_POLARIZABILITY>
33.46638676394646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide hydrochloride

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.456722392000001

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624082911894769

> <JCHEM_PKA_STRONGEST_BASIC>
8.585521332897846

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
87.47149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001431

> <NAME>
Etidocaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08987

> <DRUG_NAME>
Etidocaine

> <CAS_NUMBER>
36637-19-1

> <UNII>
G6N3B3U8E6

$$$$