Cannabis Compound Database: Showing structure for CDB005474 (2-(1-pentenyl-) pyridine)

21699741
  -OEChem-12282221013D

24 24  0     0  0  0  0  0  0999 V2000
   -1.2762    1.0193    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.2021    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.3865   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.2113    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -0.0513   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -0.6594    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.3009    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -1.2942   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -0.9076   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    0.4414   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    1.3570   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    0.1463    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -1.2952    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    1.4820   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    0.0694   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.2776    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.1409   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    0.2767    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    0.3822   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -1.7207    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.3460   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -1.6559   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    0.7657   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    2.4210    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21699741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
12
10
6
1
7
4
5
3
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.16
16 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 -0.29
6 -0.18
7 0.34
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 1 7 8 9 10 11 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>
014B1C9D00000002

> <PUBCHEM_MMFF94_ENERGY>
16.177

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14201393884985716230
12932764 1 17774708831623804314
13024252 1 17676486151422531619
14325111 11 18409726240306661962
14993402 34 18040431113716930863
15669948 3 18339068371842277123
18186145 218 17704067404414963626
1986462 14 18272653454303059486
20279233 1 17418376900371385958
20300324 65 18412263964614507220
20325693 3 18413116056077138999
20645477 70 17274830108563070766
21119208 17 18335421274903837124
22485316 2 17632574964018042086
23402539 116 18342170068347646748
23559900 14 18201998837956690208
449060 50 13479136796107831410

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.75
1.17
0.72
9.53
0.05
0.01
0.5
-1.58
-1.08
-0.02
0.26
-0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.563

> <PUBCHEM_SHAPE_VOLUME>
130.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005474 (2-(1-pentenyl-) pyridine)

Structure for CDB005474 (2-(1-pentenyl-) pyridine)