Mrv1572004221605322D          

 22 21  0  0  0  0            999 V2000
   -1.3029    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -0.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -0.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447   -0.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019216

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2.C3H9NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;4-2-1-3-5/h6,8,11,17H,7,9H2,1-5H3;5H,1-4H2

> <INCHI_KEY>
UVVPSBVBVDDOSR-UHFFFAOYSA-N

> <FORMULA>
C17H32N2O3

> <MOLECULAR_WEIGHT>
312.454

> <EXACT_MASS>
312.241292898

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
27.67616671744479

> <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; 3-aminopropan-1-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.1894278583333335

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.871311347336972

> <JCHEM_PKA_STRONGEST_BASIC>
-6.354288416675144

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
71.8103

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piroctone; propanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Piroctone olamine

> <CAS>
68890-66-4

$$$$