Mrv1909 05212118012D          

 21 20  0  0  0  0            999 V2000
   -1.0218   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
  5  3  1  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003179

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2

> <INCHI_KEY>
BTSZTGGZJQFALU-UHFFFAOYSA-N

> <FORMULA>
C16H30N2O3

> <MOLECULAR_WEIGHT>
298.427

> <EXACT_MASS>
298.225642834

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5735418265757288

> <JCHEM_AVERAGE_POLARIZABILITY>
27.68653838750389

> <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; 2-aminoethan-1-ol

> <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>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zoptarelin doxorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003179

> <NAME>
Piroctone olamine

> <DRUG_DRUGBANK_ID>
DB15946

> <DRUG_NAME>
Piroctone

> <CAS_NUMBER>
68890-66-4

> <UNII>
A4V5C6R9FB

$$$$