71384
  -OEChem-09272320482D

 35 36  0     1  0  0  0  0  0999 V2000
    6.3301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAQAAAACCjBgAQCAAPAAAAIAAEQEAAAAAAAAAAAAACIAAAAQAAAACAUAAAAFCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2S)-2-(3,5-dioxo-1-piperazinyl)propyl]piperazine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>S</I>)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2S)-2-[3,5-bis(oxidanylidene)piperazin-1-yl]propyl]piperazine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2S)-2-(3,5-diketopiperazino)propyl]piperazine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMKDZUISNHGIBY-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
268.11715500

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
268.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.11715500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
25

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  13  5

$$$$