Mrv1718008311812162D          

 24 24  0  0  0  0            999 V2000
   -1.4517    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -1.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -2.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932   -1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -1.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    2.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    1.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.9031    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
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002789

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2.C2H2O4/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12;3-1(4)2(5)6/h4-6,11,17H,3,7-10H2,1-2H3;(H,3,4)(H,5,6)

> <INCHI_KEY>
OPKJKUCDOASCBQ-UHFFFAOYSA-N

> <FORMULA>
C17H23NO6

> <MOLECULAR_WEIGHT>
337.372

> <EXACT_MASS>
337.152537465

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
28.086639936536788

> <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; oxalic acid

> <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>
40.540000000000006

> <JCHEM_REFRACTIVITY>
73.12490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketobemidone; oxalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002789

> <NAME>
Ketobemidone oxalate

> <DRUG_DRUGBANK_ID>
DB06738

> <DRUG_NAME>
Ketobemidone

$$$$