Mrv1909 05212117592D          

 17 17  0  0  0  0            999 V2000
    0.7148   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -1.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  6  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 10 15  1  0  0  0  0
 14 12  1  0  0  0  0
 10 16  1  0  0  0  0
  5  3  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15946

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC(C)=CC(=O)N1O)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3

> <INCHI_KEY>
OIQJEQLSYJSNDS-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2

> <MOLECULAR_WEIGHT>
237.343

> <EXACT_MASS>
237.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5735418265757288

> <JCHEM_AVERAGE_POLARIZABILITY>
27.686540300669684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.1894278583333335

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.871311347336972

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3542884166751445

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
71.8103

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-ephedrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Piroctone

> <SYNONYMS>
Piroctona; Piroctone; Piroctonol; Piroctonum

> <SALTS>
Piroctone olamine

$$$$