Mrv1718008311812132D          

 19 19  0  0  0  0            999 V2000
    0.3615   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    1.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.9360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000189

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2.ClH/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;1H

> <INCHI_KEY>
HYDFAZFVKRXNJX-UHFFFAOYSA-N

> <FORMULA>
C15H22ClNO2

> <MOLECULAR_WEIGHT>
283.8

> <EXACT_MASS>
283.1339067

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.829349818840342

> <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 hydrochloride

> <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>
19.998204331253937

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.440829545853243

> <JCHEM_PKA_STRONGEST_BASIC>
8.087822105512585

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
73.12490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketobemidone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000189

> <NAME>
Ketobemidone hydrochloride

> <DRUG_DRUGBANK_ID>
DB06738

> <DRUG_NAME>
Ketobemidone

> <CAS_NUMBER>
5965-49-1

> <UNII>
U9U6LTV80K

$$$$