Cannabis Compound Database: Showing structure for CDB005591 (2-ethylpyrrolopyrazine)

68355741
  -OEChem-12282221233D

20 21  0     0  0  0  0  0  0999 V2000
    2.4591    0.7218   -0.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -1.0217    0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.7261   -0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -0.6569    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.0220    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.2962    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    0.6752   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -1.4314    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    1.3405    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -0.5545   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -0.5250   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -1.1984    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    0.5063    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -2.5067    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.5628   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    2.1539    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -0.7248   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.3692   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -0.7700   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -1.3513   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  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
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68355741

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 -0.3
14 0.15
15 0.27
16 0.15
17 0.15
2 -0.57
3 -0.57
4 0.26
5 0.17
6 0.14
7 0.11
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 11 hydrophobe
1 2 acceptor
3 1 3 7 cation
5 1 4 7 8 10 rings
6 2 3 4 5 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0413069D00000002

> <PUBCHEM_MMFF94_ENERGY>
16.5399

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343305872470309047
11206711 2 18261961730093670829
12032990 46 18409459076076832363
12897270 3 18408044000348318943
14128692 85 18202280342391568719
14325111 11 18410858745904860753
14993402 34 18202282532672032687
15477762 27 18341045332751682447
16945 1 18409174332703557176
20201158 50 18334012795934367235
20645477 70 18410570657116812631
21040471 1 17544480752144057120
21501925 9 18335972078774394954
23402655 69 18337943507739770133
23552423 10 18116443539680019938
2748010 2 18265616476869472460
29004967 10 18335148599961714240
5084963 1 18272371923512931578

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
4.79
1.45
0.71
2
0.32
0.04
-1.33
0.79
-0.32
0
0.31
-0.06
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.734

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005591 (2-ethylpyrrolopyrazine)

Structure for CDB005591 (2-ethylpyrrolopyrazine)