Mrv1718008311812172D          

 18 19  0  0  0  0            999 V2000
   -0.3485    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
  3  4  1  0  0  0  0
  8 11  2  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
  1  2  1  0  0  0  0
  9 16  1  0  0  0  0
  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06738

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1

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

> <INCHI_KEY>
ALFGKMXHOUSVAD-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.3327

> <EXACT_MASS>
247.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.086664058158917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.4890444393991444

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.998204331253934

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.440829545853243

> <JCHEM_PKA_STRONGEST_BASIC>
8.08782210551258

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
73.12490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketobemidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06738

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ketobemidone

> <SYNONYMS>
Cetobemidona; Cetobemidone; Cetobemidonum; Ketobemidone

> <INTERNATIONAL_BRANDS>
Cliradon; Ketogan; Ketorax

> <SALTS>
Ketobemidone hydrochloride; Ketobemidone oxalate

$$$$