Cannabis Compound Database: Showing structure for CDB005639 (3-Ethyl-4-vinylpyridine)

15752789
  -OEChem-12282221323D

21 21  0     0  0  0  0  0  0999 V2000
    2.3962    0.0926   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.7454   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    1.8376   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.5525    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.5898    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    1.0140   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -1.5282    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.9183    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -1.1579    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -2.1226   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    2.5536   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    1.4630   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    1.9277    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    3.3863    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    3.0496    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    2.0073   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -2.5527    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.1556    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.8804    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -2.2845   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -2.9534   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  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 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15752789

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
3 0.14
4 0.03
6 0.16
7 -0.15
8 -0.18
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 5 hydrophobe
6 1 2 4 6 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>
00F05E5500000001

> <PUBCHEM_MMFF94_ENERGY>
26.4899

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17100010177227497212
16945 1 18339360764525159630
18185500 45 18194686088292562895
193761 8 18337670806827200854
21040471 1 17977664212808873068
23552423 10 18186522098750665534
241688 4 18338518650313813529
2748010 2 18265891539285839495
29004967 10 18117558650386473938
4369600 1 17834697245511148348

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
2.8
2.76
0.73
0.82
0.14
0.02
-0.39
0.13
-2.02
0.15
-0.12
0.16
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.8

> <PUBCHEM_SHAPE_VOLUME>
116.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005639 (3-Ethyl-4-vinylpyridine)

Structure for CDB005639 (3-Ethyl-4-vinylpyridine)