5105
  Mrv0541 02241214202D          

 25 26  0  0  0  0            999 V2000
    5.2224    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08806

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O4/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)

> <INCHI_KEY>
SMTZFNFIKUPEJC-UHFFFAOYSA-N

> <FORMULA>
C19H28N2O4

> <MOLECULAR_WEIGHT>
348.4366

> <EXACT_MASS>
348.204907394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9822783884586751

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26218922031214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)carbamoyl]methyl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.3130373466666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87828327700111

> <JCHEM_PKA_STRONGEST_BASIC>
8.743731060480586

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
96.31859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08806

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Roxatidine acetate

> <SYNONYMS>
Pifatidine

> <INTERNATIONAL_BRANDS>
Roxit

> <SALTS>
Roxatidine acetate hydrochloride

$$$$