Mrv1652306031607122D          

 17 18  0  0  0  0            999 V2000
    0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    1.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.8515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043729

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1(N2CCCCC2)C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O3/c1-2-11(14-6-4-3-5-7-14)8(15)12-10(17)13-9(11)16/h2-7H2,1H3,(H2,12,13,15,16,17)

> <INCHI_KEY>
ZFVLHMJCLWOOOY-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O3

> <MOLECULAR_WEIGHT>
239.275

> <EXACT_MASS>
239.126991419

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.881662235908756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-4,6-dihydroxy-5-(piperidin-1-yl)-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-1.54590340282502

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.07714624722677

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.6782659946200731

> <JCHEM_PKA_STRONGEST_BASIC>
5.941735000660056

> <JCHEM_POLAR_SURFACE_AREA>
85.49000000000001

> <JCHEM_REFRACTIVITY>
61.0625

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-4,6-dihydroxy-5-(piperidin-1-yl)pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
eldoral

> <CAS>
509-87-5

> <TYPES>
Human Neurotoxin

$$$$