13654640
  -OEChem-04232402422D

 33 34  0     1  0  0  0  0  0999 V2000
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2764   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    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
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253   -1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137   -1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  6  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  6  0  0  0
 10 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13654640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgAAAAAHgAQAAAADSjBgAQCAAPAAAAIAAEQEAAAAAAAAAAAAIGIAAAAQBIAgCAUAAAAFgCAAAAYAQAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8aS)-3-[(1S)-1-methylpropyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,8<I>a</I><I>S</I>)-3-[(2<I>S</I>)-butan-2-yl]-2,3,6,7,8,8<I>a</I>-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_NAME>
(3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8aS)-3-[(1S)-1-methylpropyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZDACRNZBFJOLTC-CIUDSAMLSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
210.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
210.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C(=O)N2CCCC2C(=O)N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N1

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  14  6
5  16  6
6  17  6

$$$$
