171784
  -OEChem-10271711063D

 34 36  0     1  0  0  0  0  0999 V2000
    2.0409   -1.2325    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    2.0866    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -2.5000   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -0.2591   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    0.9612    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -1.3631   -0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -0.2523    0.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2631    0.1365    1.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2017   -0.2971    0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5780   -0.1643   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    0.6955    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.7474   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    0.4231   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -0.5289    1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    1.0364    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -1.4853   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.2170   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    2.2130    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    0.4602    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    0.2053   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -1.1673   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    0.2919    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    1.7798    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.7948   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    0.6378   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -0.6290   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.0251   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.3493    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.7163    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -1.4052    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -2.1914   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    2.9916    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    2.0678    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    2.5314   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 15  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 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  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>
DBMET00110

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)N=C(O)C(C)(C1=O)C12CCCCC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-11(12-6-4-3-5-7(12)18-12)8(15)13-10(17)14(2)9(11)16/h7H,3-6H2,1-2H3,(H,13,15,17)

> <INCHI_KEY>
WOWLNDOPAUTOTH-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.2664

> <EXACT_MASS>
252.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.49146661075617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-3,5-dimethyl-5-{7-oxabicyclo[4.1.0]heptan-1-yl}-2,3,4,5-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.9482024143333326

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5137666462956796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.929670740644753

> <JCHEM_POLAR_SURFACE_AREA>
82.5

> <JCHEM_REFRACTIVITY>
60.79860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3,5-dimethyl-5-{7-oxabicyclo[4.1.0]heptan-1-yl}pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$