Cannabis Compound Database: Showing structure for CDB006044 (Pyridyl-butylimidazole)

152768331
  -OEChem-12282222243D

27 28  0     0  0  0  0  0  0999 V2000
   -2.7151   -0.4883   -0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    1.2520   -0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    0.5670   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.0404   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -1.5333   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -0.4561    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.1005    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885   -0.3515    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.4961   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -1.0427    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    1.1749   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    0.7290    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -0.6623    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.4560   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -0.2780   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -1.8810   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -1.9140   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -2.3351    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -1.1741    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.4341    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.0077    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    0.6120   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -2.0472    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.9335   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    1.1570    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.3603    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    2.4359   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  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
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152768331

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
37
13
28
39
32
7
40
17
29
36
33
8
14
26
18
23
20
21
30
12
24
22
11
15
19
4
27
16
1
3
25
31
34
6
38
10
5
35
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.05
10 -0.15
11 -0.15
12 0.08
13 0.16
14 0.16
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
5 0.26
6 0.14
7 -0.14
8 -0.3
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
3 1 2 9 cation
5 1 2 8 9 12 rings
6 3 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
091B0F4B00000002

> <PUBCHEM_MMFF94_ENERGY>
22.7425

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18335145288547275136
11370993 144 17531246089472786817
11987891 27 9079118856075425122
12500047 106 17561358517628887294
13675066 3 18186802487010693572
14252887 29 14273454747741605106
15239154 128 18409166640644106780
18186145 218 18334292076425369726
19107657 9 17989211434374148185
1986462 14 16845570950319753687
20233049 118 17775282768419813856
20279233 1 15285624517492014723
20645477 70 18335693893489840942
20724930 69 17632301159499344763
20828058 44 15068341202779652587
21524375 3 18202557363666977039
21652331 79 18333449841744169901
231179 274 18409446951378601815
23402539 116 16200432442655921072
23402655 69 18411420626917892548
23403322 49 9439400220869289517
23559900 14 9943520791587608102
27216 239 18334016082190912673
3268164 11 15913323564212173833
4028521 119 16128378130083725305
42627469 27 18202567276097749695
449060 50 17967254203967652359
4921388 177 14476954623580055325
5104073 3 18335977666558314226
53428517 29 17240201015061875573
53428517 58 11527942365918192858
633830 44 18408604738494043710
6430166 295 18343017787586188190
77779 3 18333732437596302058
90127 26 18187372016790747840

> <PUBCHEM_SHAPE_MULTIPOLES>
273.17
9.62
1.44
0.99
0.19
0.06
0.04
2.85
1.11
0.21
-0.2
-0.78
-0.06
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.675

> <PUBCHEM_SHAPE_VOLUME>
156.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006044 (Pyridyl-butylimidazole)

Structure for CDB006044 (Pyridyl-butylimidazole)