208928
  -OEChem-04182411192D

 48 50  0     0  0  0  0  0  0999 V2000
    2.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  2  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAsWIAAAAAAAAABgAAAHgAIAAAACADBkgQ/kJcIEACoADF3dACQgCkRAqAfUCA4ZBCASIBAyUAUBAgIDyLAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-1,2,4-triazine-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-[4-[4-(2-pyrimidyl)piperazino]butyl]-1,2,4-triazine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NMYAHEULKSYAPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
345.19132300

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=NC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=NC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.19132300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
20  22  8
21  22  8
23  24  8
5  19  8
5  8  8
6  18  8
6  21  8
7  18  8
7  20  8
8  24  8
9  19  8
9  23  8

$$$$