119081
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 38 39  0     1  0  0  0  0  0999 V2000
    1.9679    4.2037   -0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    3.8998    2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -4.4916   -2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -4.7243    0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    1.4489    0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.9982    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    4.0851    0.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -4.6413   -0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -0.0131   -0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4266   -0.5342    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8852   -0.6350    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    0.0701   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.8454    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    2.0114   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -2.5455    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -2.4184   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    3.5098   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    3.3487    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -4.0463    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -3.9229   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -0.2837   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.2497    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.7198    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.2637    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -0.3644    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -0.3743   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    1.1473   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -0.1323   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.4680    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    1.4320    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    1.6024    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    1.7556   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -2.0106   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -2.0519   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -2.2721    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -2.1411   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    5.0513    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -5.6087   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAQAAAACCjBgAQCAAPAAAAIAAEQEAAAAAAAAAAAAACIAAAAQAAAACAUAAAAFCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S,2R)-2-(3,5-diketopiperazino)-1-methyl-propyl]piperazine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/t7-,8+

> <PUBCHEM_IUPAC_INCHIKEY>
OBYGAPWKTPDTAS-OCAPTIKFSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
282.132805

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
282.29572

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.132805

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  6
9  11  5

$$$$