Mrv0541 08221314242D          

 19 19  0  0  0  0            999 V2000
   -2.0327    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -2.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    1.6379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    0.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000628

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H

> <INCHI_KEY>
WCNLCIJMFAJCPX-UHFFFAOYSA-N

> <FORMULA>
C15H22ClNO2

> <MOLECULAR_WEIGHT>
283.794

> <EXACT_MASS>
283.13390666

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9352409690928136

> <JCHEM_AVERAGE_POLARIZABILITY>
28.24426179908335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-methyl-4-phenylpiperidine-4-carboxylate hydrochloride

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.455800395999999

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.159623182152663

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
72.48370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000628

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001046

> <NAME>
Meperidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00454

> <DRUG_NAME>
Meperidine

> <CAS_NUMBER>
50-13-5

> <UNII>
N8E7F7Q170

$$$$