Mrv1572004221604502D          

 19 19  0  0  0  0            999 V2000
    1.5242    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001147

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCO.CC1=CC(=O)N(O)C(=C1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2

> <INCHI_KEY>
MBRHNTMUYWQHMR-UHFFFAOYSA-N

> <FORMULA>
C14H24N2O3

> <MOLECULAR_WEIGHT>
268.357

> <EXACT_MASS>
268.178692641

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
23.13315400683067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminoethan-1-ol; 6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.216589469333334

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.842140564132407

> <JCHEM_PKA_STRONGEST_BASIC>
-6.194129902384247

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
60.907399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine; penlac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001147

> <NAME>
Ciclopirox olamine

> <DRUG_DRUGBANK_ID>
DB01188

> <DRUG_NAME>
Ciclopirox

> <CAS_NUMBER>
41621-49-2

> <UNII>
50MD4SB4AP

$$$$