Cannabis Compound Database: Showing structure for CDB005676 (3-Ethyl-4-methylpyrrole)

10877070
  -OEChem-12282221373D

19 19  0     0  0  0  0  0  0999 V2000
    1.7104    1.0983   -0.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    0.2941    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.7930    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    0.2141    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.4515    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -0.2669   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.2304   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -2.2284    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -0.6943    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    1.0547    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    2.4925    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.7377   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.7454   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.1494   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.1732   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -0.6184   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -2.8521   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -2.5297    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -2.4441   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  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>
10877070

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.03
11 0.15
12 0.15
13 0.27
2 -0.18
3 -0.18
4 0.18
5 -0.3
6 -0.3
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 7 hydrophobe
5 1 2 3 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>
00A5F88E00000002

> <PUBCHEM_MMFF94_ENERGY>
1.3906

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17612614609777985384
12897270 3 18409160022305108725
18185500 45 18199466558881450851
21040471 1 18266462190263438880
23552423 10 17903650583058211718
29004967 10 18335991852434359129
5084963 1 18201720673529482441

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.7
1.74
0.73
1.63
0.77
0
-0.36
-0.51
-0.63
0.05
0.22
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.188

> <PUBCHEM_SHAPE_VOLUME>
97.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005676 (3-Ethyl-4-methylpyrrole)

Structure for CDB005676 (3-Ethyl-4-methylpyrrole)