86008574
  -OEChem-09161820283D

 40 41  0     0  0  0  0  0  0999 V2000
   -3.2113   -2.1000   -0.0313 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.0757    1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.2406    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -0.7393    0.1327 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.0232   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.3398   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -0.6163    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -0.0385   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -0.3265    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.4127   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.5332    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045   -0.3462    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    2.3135   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -0.1266    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -1.0930   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    3.6439   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.5210    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -1.4872   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.2014   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.4168   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.1703   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -0.2806    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.7046    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -0.9059    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    0.7289    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -0.3955   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    1.0331   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -0.8675    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    0.7381    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475   -0.6659   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.7466   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    2.4913   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    0.4091    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.3338   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    4.2881   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    4.1695   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    3.4969    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -2.0149   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.5134   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -0.5851    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DBMET00240

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HFMYBXUKKOZQHG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$