Mrv1652310211600262D          

 12 12  0  0  0  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  RAD  1   8   2
M  END
> <DATABASE_ID>
DB12449

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CC(O)CC(C)(C)N1[O]

> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3

> <INCHI_KEY>
UZFMOKQJFYMBGY-UHFFFAOYSA-N

> <FORMULA>
C9H18NO2

> <MOLECULAR_WEIGHT>
172.248

> <EXACT_MASS>
172.133753824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.29699852555321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.22262209100000002

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.137115965194901

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7388254768237497

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
47.174600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-Hydroxy-TEMPO

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12449

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tempol

> <SYNONYMS>
1-PIPERIDINYLOXY,4-HYDROXY-2,2,6,6-TETRAMETHYL-; 2,2,6,6-TETRAMETHYL-4-HYDROXYPIPERIDINE 1-OXIDE RADICAL; 2,2,6,6-TETRAMETHYL-4-HYDROXYPIPERIDINOOXY; 2,2,6,6-TETRAMETHYL-4-HYDROXYPIPERIDINOOXY RADICAL; 4-HYDROXY-2,2,6,6-TETRAMETHYL-1-PIPERIDINYLOXY; 4-HYDROXY-2,2,6,6-TETRAMETHYL-PIPERIDIN-1-OXYL; 4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-1-YL)OXIDANYL; 4-Hydroxy-2,2,6,6-tetramethylpiperidine-N-oxyl; 4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDINEY-1-OXYL; 4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDINLYOXY; 4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDINOOXY; 4-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDINOOXYL; 4-OXYPIPERIDOL

$$$$