Mrv1572004221605292D          

 26 26  0  0  0  0            999 V2000
   -4.4583    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    0.0000    0.0000 Cl  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
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  4  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000906

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(=O)OCC(O)=NCCCOC1=CC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H

> <INCHI_KEY>
FEWCTJHCXOHWNL-UHFFFAOYSA-N

> <FORMULA>
C19H29ClN2O4

> <MOLECULAR_WEIGHT>
384.9

> <EXACT_MASS>
384.1815851

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4302288266048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(acetyloxy)-N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)ethanimidic acid hydrochloride

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
-0.5321854083151892

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.396467270391592

> <JCHEM_PKA_STRONGEST_BASIC>
11.862001675024016

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
96.84029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
roxatidine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000906

> <NAME>
Roxatidine acetate hydrochloride

> <DRUG_DRUGBANK_ID>
DB08806

> <DRUG_NAME>
Roxatidine acetate

> <CAS_NUMBER>
93793-83-0

> <UNII>
60426GOR1E

$$$$