Cannabis Compound Database: Showing structure for CDB005965 (2-ethyl-4-acetylpyridin)

45085841
  -OEChem-12282222093D

22 22  0     0  0  0  0  0  0999 V2000
   -3.2700    0.2070    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.3133    0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -0.7911    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.0043    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.1507    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.6190    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.4163   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    1.5010   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -0.4534    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    2.0294   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -1.9259   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -1.5749    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.1390    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -1.6730    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -2.1044   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -1.9777   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -0.6484   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    2.1347   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    3.0770   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -2.5339    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -2.2365   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -2.0705   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 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>
45085841

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
20
24
12
2
16
22
18
3
10
5
21
8
6
14
23
19
17
7
4
9
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
11 0.06
14 0.15
18 0.15
19 0.15
2 -0.62
3 0.14
4 0.17
5 0.09
6 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
6 2 4 5 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
7

> <PUBCHEM_CONFORMER_ID>
02AFF49100000001

> <PUBCHEM_MMFF94_ENERGY>
24.8046

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18042117674396588460
12932764 1 17603574240717605547
14128692 85 18409732876136544796
161256 15 18408600379313273580
16945 1 18337099056221974521
17990270 104 18265613362849481675
20645477 70 18120644988775420087
20871998 184 18198617731588637830
20871998 22 18411699876779770962
23552423 10 18189053255916189791
23559900 14 18052529977589706066
2748010 2 18335690676400625973
369184 2 15554149394615879634
449060 23 18413107234388665502
7364860 26 18198623435326617560

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.62
2
0.72
0.26
0.37
-0.01
-2.6
-0.15
-0.01
-0.35
0.2
-0.09
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.551

> <PUBCHEM_SHAPE_VOLUME>
125.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005965 (2-ethyl-4-acetylpyridin)

Structure for CDB005965 (2-ethyl-4-acetylpyridin)