Cannabis Compound Database: Showing structure for CDB005592 (2,3-dimethylpyrrolopyrazine)

22216954
  -OEChem-12282221233D

20 21  0     0  0  0  0  0  0999 V2000
    2.1017    1.1181   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    1.4379   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.4456    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    0.6743   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.7141    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    0.6906   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6933   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915   -1.1119    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    0.0394    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    1.4534    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.4488   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.0873   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.1213    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    0.1876    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    1.2254    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    2.5326    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    1.2248   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -1.2173   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -2.5291   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -1.2172    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 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>
22216954

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 0.14
11 0.14
12 0.27
13 0.15
14 0.15
2 -0.57
3 -0.57
4 0.11
5 0.26
6 0.17
7 0.17
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
015300FA00000001

> <PUBCHEM_MMFF94_ENERGY>
20.6146

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339915021470094346
11206711 2 18409448124136704501
12423570 1 17823425898253587932
12897270 3 18410291445059891406
12932764 1 17458622264010365748
13380535 76 18267861697004321759
14325111 11 18410575076152447488
16945 1 18194683665909649056
193761 8 15600610787318722796
19973954 147 18410857672089196708
20871998 184 18201722881322222343
21040471 1 18338516343942852896
21501502 16 18410012139015174406
23235685 24 18268142072137140613
23402655 69 18197201574119950453
23552423 10 18260832600571868278
23559900 14 18271248215073501774
2748010 2 18411418414381825319
369184 2 18411135827019160395
5084963 1 18272373108839567658
528886 8 18339073796285329513
6333449 129 18413103953028097189

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
4.21
1.71
0.59
0.21
0.03
0
0.01
0
-0.78
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.757

> <PUBCHEM_SHAPE_VOLUME>
115.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005592 (2,3-dimethylpyrrolopyrazine)

Structure for CDB005592 (2,3-dimethylpyrrolopyrazine)