Cannabis Compound Database: Showing structure for CDB005533 (2-(1,3-penta-diene)pyridine)

10898839
  -OEChem-12282221133D

22 22  0     0  0  0  0  0  0999 V2000
    1.2407   -1.0071   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    0.3198   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.7308   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    1.2848    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.1103   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    0.8491    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -0.5136    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.3478   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -1.3928   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -0.4845    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765   -0.0239    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.8044   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.3464    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.1867    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    1.5699    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.8760    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.4219   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -2.4656   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -1.5605    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    1.0675   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -0.4141   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882   -0.3960    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 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>
10898839

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.29
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.34
3 -0.18
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
6 1 2 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A64D9700000001

> <PUBCHEM_MMFF94_ENERGY>
20.1709

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18260547835787222473
11471102 20 18410292523223283164
12346645 6 18343303669310199054
12932764 1 17417798548380521293
14251717 144 18411136930847127255
14252887 29 17988651774086354102
14325111 11 18410856559766533029
15477762 27 18410013213136904070
17834072 33 18272647996016830839
190213 19 17775850111966490501
200 152 18273492373586245345
20201158 50 18333734606459925650
20279233 1 17749114395857693739
20645477 70 18410854326663490951
20871998 22 18127977395507783454
22485316 2 18410571799561827631
23402539 116 16515675667602115423
23402655 69 18411979157033455317
33824 294 18334856108484053818
42 15 18410295800636640905
522135 26 18410575080457788951
581208 293 18409164437246548186
69090 78 18409445912508537243
77779 3 18410294709788891681

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.93
1.2
0.61
10.35
0.08
0
0.8
0.05
-1.05
0
0.01
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.618

> <PUBCHEM_SHAPE_VOLUME>
128.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005533 (2-(1,3-penta-diene)pyridine)

Structure for CDB005533 (2-(1,3-penta-diene)pyridine)