Cannabis Compound Database: Showing structure for CDB006135 (4-propenylpyridine)

54212640
  -OEChem-12282223193D

18 18  0     0  0  0  0  0  0999 V2000
    2.6883    0.2854    0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.2405   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.5143   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -1.2899   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0716   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.3568    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -0.9766    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    1.2793   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    0.0282    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -1.5196   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -2.3274    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.9341   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.3631    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -1.7587    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    2.2836   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    0.1477    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.9983   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    0.7067   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  3  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54212640

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 0.03
3 -0.18
4 -0.15
5 -0.15
6 -0.29
7 0.16
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 1 2 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033B382000000001

> <PUBCHEM_MMFF94_ENERGY>
20.6724

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411983546347509391
11062470 55 13542464267525760347
12932764 1 17676199161460016395
14325111 11 18410856585868503269
14390081 3 18272087227484906569
20645477 70 18337947888506464343
20871998 22 17982735173437720206
21040471 1 18194401328013744572
23235685 24 18336260232008402232
23402655 69 18341041948570635005
23552333 60 18341331111074334962
29004967 10 18259707782949116706

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.95
1.28
0.62
4.49
0.04
0
0.17
-0.23
-0.75
0.01
0.03
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.277

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006135 (4-propenylpyridine)

Structure for CDB006135 (4-propenylpyridine)