Cannabis Compound Database: Showing structure for CDB000192 (2-Methyl-5-(prop-1-en-2-yl)cyclohexyl acetate)

7058095
  -OEChem-12282219413D

34 34  0     1  0  0  0  0  0999 V2000
    1.7263   -0.3140    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -2.1483   -1.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.9315   -0.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2481    0.0677    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0751    0.4559   -0.7292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3240   -0.1160   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    2.1129    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    1.5393    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    2.4993    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.4491   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.5757    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    0.0665   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.6447    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -2.4252    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    2.5081   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.5025    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    0.3902   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -1.1768   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    0.4048   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    3.1784    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.6244    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    1.6431    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.1553   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    3.5690    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    2.0027    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    2.3786   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -2.4394    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -1.2661    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -1.9023    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -0.3195   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.8809   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -2.3023    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -2.0910    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -3.4863    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7058095

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
16
15
22
12
21
2
10
17
18
3
11
4
19
7
14
5
20
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
30 0.15
31 0.15
4 0.14
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006BB2AF00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3385

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18340486656427630161
12326174 3 18200323232815666285
12423570 1 10969898485041204412
12553582 1 18120943793269702947
14817 1 11922754223920544158
15001771 113 18337964371978483843
15502708 68 18266734877726648864
16945 1 17558281083050615005
17990270 104 18341333305639352487
20645476 183 17685500149257730852
20645477 70 18340764944670872615
20653091 64 18410863143977745664
20711985 344 17764313833904214726
21501502 16 18342174449715935405
21524375 3 17835519697388450868
21650355 55 17759506786648322210
22802520 49 18187074049609411685
23388829 49 18130209506668890956
23419403 2 17332464265321860433
23552423 10 18409736161823722297
257057 1 18119797024216638506
2748010 2 18127124178409987132
33824 294 18121784099906485739
528862 383 18339633555083279092
54338 74 18050565136417938681
568465 68 17615993417853140785
6338986 31 18195231235733142879
7364860 26 18342178890226277228
81228 2 17765429846748648377
81539 233 18191582154045474413

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.41
2.95
1.14
3.39
0.47
-0.01
0.95
-0.22
-2.6
0.72
0.07
0.27
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.437

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000192 (2-Methyl-5-(prop-1-en-2-yl)cyclohexyl acetate)

Structure for CDB000192 (2-Methyl-5-(prop-1-en-2-yl)cyclohexyl acetate)