Mrv0541 06191310332D          

 18 19  0  0  0  0            999 V2000
    7.2885   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831   -3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465   -1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16  6  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022008

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(=O)NC(=O)C(C)(C2=CC(O)CCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6,8,15H,3-5H2,1-2H3,(H,13,16,18)

> <INCHI_KEY>
YHCGILGEMWNROZ-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.2664

> <EXACT_MASS>
252.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.970190577040587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxycyclohex-1-en-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.01681086133333326

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.637840604318423

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40509330871176

> <JCHEM_PKA_STRONGEST_BASIC>
-1.645008519709822

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
63.4629

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-hydroxycyclohex-1-en-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
3'-Hydroxyhexobarbital

> <CAS>
427-29-2

$$$$