Cannabis Compound Database: Showing structure for CDB005642 (3-propyl-4-vinylpyridine)

21711112
  -OEChem-12282221323D

24 24  0     0  0  0  0  0  0999 V2000
    1.8136   -1.9017   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -0.3247   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.5491    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -0.4512   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    0.6330    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.3847    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.6866   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    0.4514    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    1.9657    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -0.8243    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    3.0723   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    0.6494   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -1.0571   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -1.5564    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.1531    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    0.6256   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -1.1000   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631   -0.5562    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -2.5723   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    1.2684    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749    2.0553    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.0193    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    4.0177   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    3.0502   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21711112

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 -0.3
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 -0.14
5 0.03
7 0.16
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 6 hydrophobe
6 1 4 5 7 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>
1

> <PUBCHEM_CONFORMER_ID>
014B490800000001

> <PUBCHEM_MMFF94_ENERGY>
26.0404

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18048882084742633349
10219947 1 18413107272979937675
12423570 1 13337796607523388174
13380536 305 18194692681056734956
14648413 74 18190463951110227905
161256 15 18200315407754498382
16945 1 18337381759554024670
193761 8 17763180237590070350
20871998 22 18199192788918164622
21040471 1 17475791425804259368
21130352 189 18409725149701499277
21524375 3 17550956218428009893
23559900 14 16832064227974692550
241688 4 18194688068256454576
2748010 2 18268415859238397228
29004967 10 18409165502224604778
305870 269 17979069719281913121
528862 383 18191864741429257537
81228 2 17976828583855907361

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.13
2.55
0.75
4.56
2.01
0.01
-1.42
-0.77
-1.46
0.37
0.09
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.398

> <PUBCHEM_SHAPE_VOLUME>
129.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005642 (3-propyl-4-vinylpyridine)

Structure for CDB005642 (3-propyl-4-vinylpyridine)