Cannabis Compound Database: Showing structure for CDB005496 (Divinylpyridine)

167518
  -OEChem-12282221073D

19 19  0     0  0  0  0  0  0999 V2000
    0.9242   -1.0192    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.2158   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.0978   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    0.2704   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    1.3541   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -1.2293   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -0.5161   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    0.4868    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    0.2392    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.4677    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    1.9415   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    2.3781   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -2.2763   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -1.4596   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    1.5218    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -0.0962    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937    1.1792    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -0.1867    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -1.5255    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  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
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167518

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.3
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
3 -0.15
4 0.34
5 -0.15
6 0.16
7 -0.18
8 -0.18
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe
6 1 2 3 4 5 6 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>
00028E5E00000001

> <PUBCHEM_MMFF94_ENERGY>
26.4662

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334855034847335064
10219947 1 18410294726393695981
11062470 55 13901911111156647051
12032990 46 18409454686667611586
12932764 1 16081636885331966683
14325111 11 18411418453073551541
15310529 11 16298371453457753346
16945 1 18336254708585390661
193761 8 17689997838645403111
21040471 1 18194965373009792069
23235685 24 18410569600000391429
23402539 116 18059564780751281764
23402655 69 18195790905196921853
23463225 33 18335700512113013090
23552423 10 18044372970645922772
2748010 2 18122622751814483406
29004967 10 18259989279590632857
369184 2 15339116840662424518
528886 8 18412258450082331515
53655031 270 18412264995459451449

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
5.61
1.25
0.63
0.04
0.08
0
-0.41
0.55
0.06
-0.03
-0.06
0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.891

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005496 (Divinylpyridine)

Structure for CDB005496 (Divinylpyridine)