7080831
  -OEChem-05042411152D

 41 43  0     0  0  0  0  0  0999 V2000
    4.4487   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7080831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAAABgAAAHgAQAAAACAThkAYzBIPABECIAKlS0AKCCAAkIgAIiAHODMiOZjKEtT+XGSjsxzOYqcaYFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-6-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-1<I>H</I>-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3-ethyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-6-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-6-[4-(2-furoyl)piperazino]uracil

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O4/c1-2-19-13(20)10-12(16-15(19)22)17-5-7-18(8-6-17)14(21)11-4-3-9-23-11/h3-4,9-10H,2,5-8H2,1H3,(H,16,22)

> <PUBCHEM_IUPAC_INCHIKEY>
IGWBIEDITXEORK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
318.13280507

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
318.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C=C(NC1=O)N2CCN(CC2)C(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)C=C(NC1=O)N2CCN(CC2)C(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.13280507

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
15  17  8
18  20  8
2  18  8
2  23  8
20  22  8
22  23  8
7  13  8
7  16  8
8  16  8
8  17  8

$$$$