Mrv1718006161819182D          

 16 16  0  0  0  0            999 V2000
   -0.3546   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14074

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Icaridin

> <SYNONYMS>
Icaridin; Icaridina; Icaridinum; Picaridin; Pikaridin; Propidine

> <PRODUCTS>
SG Plus Repellent Aroma Mist

> <INTERNATIONAL_BRANDS>
Bayrepel; Saltidin

$$$$