Cannabis Compound Database: Showing structure for CDB005410 (2-Propylimidazole)

162617
  -OEChem-12282220513D

18 18  0     0  0  0  0  0  0999 V2000
    0.9863   -1.0884   -0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    1.1318   -0.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    0.0232   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727   -0.0211    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.0612   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -0.0289    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.7263    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    0.6485    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.9158   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.8453   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -0.9148    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.8455    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    0.8710   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.9031   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -0.0611    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -2.0330   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.4552    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    1.3146    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162617

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.03
16 0.27
17 0.15
18 0.15
2 -0.57
3 0.18
5 0.01
7 -0.3
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 6 hydrophobe
3 1 2 5 cation
5 1 2 5 7 8 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>
2

> <PUBCHEM_CONFORMER_ID>
00027B3900000001

> <PUBCHEM_MMFF94_ENERGY>
0.0201

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17313103064274086997
14325111 11 18412826902105045731
14390081 3 12967131592851808379
20871998 22 17912650099012540990
21040471 1 18268708497082809004
29004967 10 18260546706063130656
5460574 1 9079116657015155311

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
4.56
0.97
0.73
3.38
0
0.02
-0.11
-0.7
-0.53
-0.01
0.14
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.319

> <PUBCHEM_SHAPE_VOLUME>
91.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005410 (2-Propylimidazole)

Structure for CDB005410 (2-Propylimidazole)