160460
  -OEChem-10271711063D

 34 35  0     1  0  0  0  0  0999 V2000
    4.3168    0.7174   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -2.1767   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    2.5013   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485    0.6178    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.8017    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.5056    0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.1941   -0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0605   -0.0570   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -0.1801    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -0.0945    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -0.9218    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.4595   -0.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1361   -0.1640   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.0448   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.3722   -2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.4984   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    0.4450    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -1.9517    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.5924    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -1.1454    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    0.9530    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -0.4440    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -0.8454    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -1.9764    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -1.2322   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -0.0591   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.5785   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    1.2257   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.5302   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428    2.3950    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    0.4869   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -1.6700   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -2.2948    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -2.7683   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00109

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YHCGILGEMWNROZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C(=O)N=C(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>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.71813652714878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-5-(3-hydroxycyclohex-1-en-1-yl)-3,5-dimethyl-2,3,4,5-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.3843116656666665

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.63785433183147

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7492281178082165

> <JCHEM_PKA_STRONGEST_BASIC>
-1.621984634828883

> <JCHEM_POLAR_SURFACE_AREA>
90.19999999999999

> <JCHEM_REFRACTIVITY>
63.784600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-(3-hydroxycyclohex-1-en-1-yl)-3,5-dimethylpyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$