125098
  -OEChem-06161819183D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.2771   -0.6325   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -3.4324    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    0.4959    1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    0.5073    0.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.0775   -0.8518 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0710    0.9755   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    1.7850   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    2.4041    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    1.3424    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.2963   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.1522    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -2.3421    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -0.5106   -0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0889    0.9382   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -1.4673   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    1.1581   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -0.4283   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    1.6695   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.5037   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    2.5760   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433    1.1466   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    2.9441    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    3.1383    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.6762    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    1.8252    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -1.0133    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -1.7380   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.9738    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -2.7180   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.8055    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    1.6316    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.2312   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -1.1814   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -2.4785   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -1.5157   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -3.8052   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124    0.8159    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    0.6408   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    2.2253   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
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 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14074

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)OC(=O)N1CCCCC1CCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3

> <INCHI_KEY>
QLHULAHOXSSASE-UHFFFAOYSA-N

> <FORMULA>
C12H23NO3

> <MOLECULAR_WEIGHT>
229.3159

> <EXACT_MASS>
229.167793607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.236624492769863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.6122512423333326

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.923174449744579

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3950034956817206

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
62.544200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icaridin

> <JCHEM_VEBER_RULE>
0

$$$$