Cannabis Compound Database: Showing structure for CDB005421 (1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)-)

13264661
  -OEChem-12282220533D

25 26  0     1  0  0  0  0  0999 V2000
   -0.8954    0.3508   -0.6570 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9655    1.7181   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    2.1874    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.8801    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1413   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -0.4711   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    0.6364    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -1.4449   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -0.6761    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.7097   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -0.8319    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -0.4978    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    1.7385    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    2.3790   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    2.7666    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    2.7763   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -1.3844   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.0776   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    1.4396    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.2609   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -0.9010    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -2.7271   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.4173    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -0.7982    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769    0.0772    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13264661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.84
10 -0.15
11 -0.29
12 -0.3
19 0.15
2 0.37
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.14
4 -0.14
5 0.1
6 0.51
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 12 hydrophobe
5 1 2 3 4 5 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00CA671500000001

> <PUBCHEM_MMFF94_ENERGY>
38.3638

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341048600852373423
10857977 72 18337941329521145370
11471102 22 18410578409010094307
12032990 46 18411139095937970870
12251169 10 18271529783848415731
12382932 28 18341613754324692211
12423570 1 11103410961899016221
12696612 119 18341617039779221909
14251717 144 18339636858419999719
14252887 29 18341342136076516251
15501101 241 18262238927588805597
161256 15 18271533004899619686
16945 1 18340474668836329476
17844478 74 18260828189555903477
20201158 50 18260827111688229099
20281407 28 17967255299585323955
20645477 70 18262510533142477431
20871998 184 18128531557409140254
20871998 22 18269847436094001295
21061003 4 18412538812446156585
23552423 10 18190739739608150396
2748010 2 18197484152422772748
81228 2 18120645829918921485
8809292 202 18047753702344609018

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
4.94
1.94
0.83
3.26
0.64
0
-1.91
-1.55
-0.63
0.04
0.32
-0.08
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.926

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005421 (1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)-)

Structure for CDB005421 (1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)-)