7080829
  -OEChem-05042421562D

 45 47  0     0  0  0  0  0  0999 V2000
   10.6603   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7080829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgAQAAAADADBmAQzAIPAAACIAiFSUACCAAAgAgAIiAAIBMiIYCKAkRGUIAhohyKIiEcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-benzylpiperazin-1-yl)-3-ethyl-1H-pyrimidine-2,4-dione

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-benzylpiperazin-1-yl)-3-ethyl-1<I>H</I>-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
6-(4-benzylpiperazin-1-yl)-3-ethyl-1H-pyrimidine-2,4-dione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-benzylpiperazino)-3-ethyl-uracil

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O2/c1-2-21-16(22)12-15(18-17(21)23)20-10-8-19(9-11-20)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,18,23)

> <PUBCHEM_IUPAC_INCHIKEY>
FPXZVDQBYNAOKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
314.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C=C(NC1=O)N2CCN(CC2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)C=C(NC1=O)N2CCN(CC2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
55.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.17427596

> <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>
12  14  8
13  17  8
13  18  8
14  16  8
17  20  8
18  21  8
20  23  8
21  23  8
5  12  8
5  15  8
6  15  8
6  16  8

$$$$