Cannabis Compound Database: Showing structure for CDB005983 (2-(1,4-pentadiene)pyridine)

87207768
  -OEChem-12282222123D

22 22  0     0  0  0  0  0  0999 V2000
   -1.2342   -1.0317   -0.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    0.2831   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.0756   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.6034   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.2990   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.3041    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    0.9530    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -0.3894    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -0.4640    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -1.3345    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.2994    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -0.3483   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    1.1633   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.6621   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -1.3639   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    2.3506   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    1.7238    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591   -0.6862    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -1.5432    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.3948    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -0.1531    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    1.3800    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87207768

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
6
8
5
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 0.16
11 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.34
20 0.15
21 0.15
22 0.15
3 0.28
4 -0.18
5 -0.29
6 -0.15
7 -0.15
8 -0.15
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
6 1 2 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0532AF5800000001

> <PUBCHEM_MMFF94_ENERGY>
19.6512

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16845575296499472892
11132069 177 18411141315987377765
12251169 10 18409728478374954812
12932764 1 17385444319421895804
13024252 1 14345798249552922085
14144814 61 18334017176842940790
14325111 11 18410300185312979644
18186145 218 15195290824371624740
190213 19 18040154006948793850
20279233 1 17917715690588226830
204376 136 16558745745938944918
20645464 45 17988926669310057415
20645477 56 18340494348514071361
20645477 70 14129055903246637544
21119208 17 10159696902316480706
21501925 9 18336263530791173068
22485316 2 17894625955163579248
22959321 60 17989196084446025072
23402539 116 18342450444519578933
23559900 14 18271531888609069006
42 15 18261109643516778506
449060 50 17203891885764910860
573450 72 18114455695565800792

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.12
1.18
0.83
6.74
0.03
-0.03
0.19
-2.19
-0.99
-0.04
0.63
-0.03
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.093

> <PUBCHEM_SHAPE_VOLUME>
128.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005983 (2-(1,4-pentadiene)pyridine)

Structure for CDB005983 (2-(1,4-pentadiene)pyridine)