Cannabis Compound Database: Showing structure for CDB005664 (3-ethyl-1-methyl-1H-pyrrole)

21828691
  -OEChem-12282221353D

19 19  0     0  0  0  0  0  0999 V2000
    1.4874    0.2126   -0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.0839    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    0.1704    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.8593    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.3418    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.1291   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    0.4650   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.8476   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -0.6964    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    1.0168    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    1.9304    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.3008   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.8190   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    1.3518   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.6449   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -0.3772   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    1.1408   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    1.7253    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.1400    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21828691

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.05
11 0.15
12 0.15
13 0.15
2 -0.18
3 0.18
4 -0.3
5 -0.15
6 -0.3
8 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 7 hydrophobe
5 1 2 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
014D145300000002

> <PUBCHEM_MMFF94_ENERGY>
2.505

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18343578543017199085
14325111 11 18410294730672845521
14390081 3 18408040702061537357
21040471 1 18411703231033093690
21293036 1 18272369818952628197
23235685 24 18411701010371549321
23402655 69 18268698443055421677
23552423 10 18055923091040199255
29004967 10 18334305235972880905

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.77
1.23
0.74
0.77
0.31
-0.02
-1.29
-0.65
-0.41
-0.04
0.27
-0.04
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.666

> <PUBCHEM_SHAPE_VOLUME>
98

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005664 (3-ethyl-1-methyl-1H-pyrrole)

Structure for CDB005664 (3-ethyl-1-methyl-1H-pyrrole)