Cannabis Compound Database: Showing structure for CDB005423 (1-Ethenyl-2-methyl-2,3-dihydroindole)

19422325
  -OEChem-12282220543D

25 26  0     1  0  0  0  0  0999 V2000
   -1.1071   -0.3374   -0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    1.0934   -0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1493    1.8688   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.8487   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.4044   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.5631    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.0245   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -1.5166    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.3735   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -0.0910    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -1.3535    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -1.3222   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672    1.2729   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    2.7721    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    2.1344   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    1.3940    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    2.6346    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    1.0430    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    2.0003   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.5052    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -2.3516   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    0.0161    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -2.2148    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -2.2388   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -0.3928   -0.3497 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  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  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>
19422325

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
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
7 -0.15
8 -0.15
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
5 1 2 3 4 5 rings
6 4 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
01285C7500000001

> <PUBCHEM_MMFF94_ENERGY>
36.8955

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.309

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18268716017143465016
12382932 28 18269270175541450528
12524768 44 18122065303793464782
12932764 1 17969507009157021750
13380535 21 18197510536285578550
14617773 55 18272377494243796001
16945 1 18266181819029870306
20201158 50 18188203324933391131
20871998 184 18201998798447591791
21501502 16 18410295774624224562
2334 1 18409449189193751870
23388829 49 18268145538201927541
23463225 33 18408323276312271654
23552423 10 18259987059029211318
241688 4 18334572417182619752
2748010 2 18409725140874116614
3312278 4 18265053707447284163
5084963 1 18408318904230775552

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
4.45
2.05
0.76
0.2
0.17
-0.1
-1.39
-0.24
0.62
-0.04
0.21
0.19
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.875

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005423 (1-Ethenyl-2-methyl-2,3-dihydroindole)

Structure for CDB005423 (1-Ethenyl-2-methyl-2,3-dihydroindole)