Cannabis Compound Database: Showing structure for CDB005509 (2-ethylaminopyrazine)

12446651
  -OEChem-12282221093D

18 18  0     0  0  0  0  0  0999 V2000
   -1.4269   -0.5275    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -1.3199    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    1.3423   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    0.5184    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -0.2827    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -0.0579   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    1.0249    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.0025   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.3050   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.1424    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.1589   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.4994    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.6722   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -0.6892    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    0.7451   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    1.8888    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.8353   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    0.5592   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  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
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12446651

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.87
12 0.4
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.37
5 0.41
7 0.16
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00BDEBBB00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3596

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13542464267488811099
12932764 1 17346589777530096593
14325111 11 18410855477761718113
14390081 3 18341611538142523457
20645477 70 18338510838459866207
20871998 22 17983016648409156118
21040471 1 18194402418951274976
23402655 69 18341041948549548973
23552333 60 18341612586051032624
29004967 10 18334017172521586882

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.89
1.24
0.59
4.35
0.04
0
-0.01
0.02
-0.65
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.963

> <PUBCHEM_SHAPE_VOLUME>
98.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005509 (2-ethylaminopyrazine)

Structure for CDB005509 (2-ethylaminopyrazine)