182203
  -OEChem-05231313212D

 51 54  0     1  0  0  0  0  0999 V2000
    5.9140    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    2.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -2.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    1.8911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7959    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.4025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3707    3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    3.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    2.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    3.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    4.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    3.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   -0.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -0.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -3.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -3.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -3.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -3.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756   -1.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -3.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -1.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6857   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB8AAAHgAQAAAADijBngQywPPJkACoAyVyVACCgCAhAiAImaG4ZJgIYPLAkbGUIAhglgDIyAcYicCfgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8aS)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_NAME>
(3S,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8aS)-3-[[2-(1,1-dimethylallyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KUGNSEAHJVSMAJ-IRXDYDNUSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
351.194677

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4421

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)N4CCCC4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
65.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.194677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  17  8
17  18  8
17  22  8
18  23  8
22  24  8
23  25  8
24  25  8
5  15  8
5  18  8
6  27  5
8  12  6

$$$$