13718581
  -OEChem-05122405242D

 32 34  0     0  0  0  0  0  0999 V2000
    6.0010   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13718581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQAAAADAzBmAQwAIPAAACIAqRSQAACAAAkAgAIiIGIAMgIYDKAlTGUIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-piperazin-1-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-piperazinyl)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-piperazin-1-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-piperazin-1-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-piperazin-1-ylnaphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-piperazino-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O2/c17-13-9-12(16-7-5-15-6-8-16)14(18)11-4-2-1-3-10(11)13/h1-4,9,15H,5-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
NZNDDVVWKFFZSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
242.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=CC(=O)C3=CC=CC=C3C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=CC(=O)C3=CC=CC=C3C2=O

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
12  15  8
13  16  8
15  17  8
16  18  8
17  18  8

$$$$