Cannabis Compound Database: Showing structure for CDB006132 (3-Ethyl-4,5-dimethyl-pyridine)

14251133
  -OEChem-12282223183D

23 23  0     0  0  0  0  0  0999 V2000
   -0.8134    2.0025   -0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2576    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -0.7095    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.0995    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.3222   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -2.1600    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    1.5879    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -0.2764   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    1.0341   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3145   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.6915    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -0.9998    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.4499    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -2.8159   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -2.3919   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    2.3897    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -1.0647   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -0.5401   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.6498   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    1.4024   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.9942    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -0.8224   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -1.8898   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  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 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14251133

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
16 0.15
2 -0.14
20 0.15
3 -0.14
4 0.14
5 -0.14
6 0.14
7 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 1 2 3 5 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00D9747D00000002

> <PUBCHEM_MMFF94_ENERGY>
25.0736

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18408886273600101551
11206711 2 18335975424263547469
12423570 1 7949116830268880697
12524768 44 18052815037855968658
12716758 59 18269558234845405014
12897270 3 18410852135897379838
13024252 1 17822303370022406592
14128692 85 18339646762102569525
161256 15 18195805386766132272
16945 1 18339354141770212681
193761 8 17978224955133461891
21040471 1 18050841113783853928
23552423 10 18116996572533063666
23559900 14 18056477245887275862
241688 4 18411696629689517497
2748010 2 18265883834404888053
29004967 10 16487254361544666034
5084963 1 18202283640557258531

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.44
2.02
0.73
1.23
0.06
-0.04
-0.77
-0.7
-0.66
0.08
0.25
-0.05
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.063

> <PUBCHEM_SHAPE_VOLUME>
117.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006132 (3-Ethyl-4,5-dimethyl-pyridine)

Structure for CDB006132 (3-Ethyl-4,5-dimethyl-pyridine)