Mrv1718009161820282D          

 19 20  0  0  0  0            999 V2000
   -3.1320    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    3.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.9894    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    3.9031    0.0000 O   0  5  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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  2  16   1  19  -1
M  END
> <DATABASE_ID>
DBMET00240

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)C1(CC[N+](C)([O-])CC1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO3/c1-3-14(18)15(7-9-16(2,19)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

> <INCHI_KEY>
HFMYBXUKKOZQHG-UHFFFAOYSA-N

> <FORMULA>
C15H21NO3

> <MOLECULAR_WEIGHT>
263.337

> <EXACT_MASS>
263.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.728551082783557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxyphenyl)-1-methyl-4-propanoylpiperidin-1-ium-1-olate

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.55531925

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.801403468766182

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.418872601440771

> <JCHEM_PKA_STRONGEST_BASIC>
4.264816954026464

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
75.16980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-hydroxyphenyl)-1-methyl-4-propanoylpiperidin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00240

> <NAME>
Ketobemidone N-oxide

$$$$