Cannabis Compound Database: Showing structure for CDB000467 ((S)-Ipsdienol)

92301
  -OEChem-12282220133D

27 26  0     1  0  0  0  0  0999 V2000
    0.1705   -1.9413    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.6778    0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7269   -0.3651   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -0.7818   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    0.1834   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.1718   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    0.0172   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    1.5700    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.1248    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -1.2082   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    2.2508    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.0541    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.1998   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    0.5104   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218   -1.7577   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939    0.2350    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    0.6948   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -1.0048   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    2.2950   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    1.7124    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    1.8306    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -2.1134    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752    1.1784    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -2.1890   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -1.1104   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    3.1554    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    2.3186   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92301

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
27
18
30
31
49
21
5
37
51
52
12
43
35
13
45
14
36
44
34
24
6
8
40
50
39
10
48
16
46
15
11
4
7
17
33
42
28
22
9
23
20
26
25
29
41
32
2
3
38
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.3
11 -0.3
15 0.15
2 0.42
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 -0.29
5 -0.28
6 -0.14
7 0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001688D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7282

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18273216387055648949
12932764 1 18268727149793830014
13380535 76 18339077224128180520
13618510 140 18338238292166327740
13922767 16 18335976506616398092
14250199 8 18341896307259079381
14325111 11 18409449206447402647
14390081 3 18409448085561126141
15775835 57 18263090924446287325
17802600 8 18410005507686227605
18186145 218 18411141329109649927
19973954 147 18340775934864233832
20201158 50 18342459274371166752
20606313 2 18341891900495974572
20653085 51 18271822193521542843
21028194 46 18113340803781554223
21947302 44 18341613762925072184
22096605 113 18129094692120196361
230 275 18409163333376812168
23402539 116 18130496453739794623
23402655 69 18272649034982522981
3248919 1 17131844161277220007
5084963 1 18273496753835734944
57812782 119 18411980252033694943
7832392 63 17983582896781169305
81228 2 17462581815899286403
93112 12 18343023302192626598

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.77
1.93
0.82
2.95
0.72
-0.02
0.77
0.94
-1.07
-0.4
0.04
-0.16
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.448

> <PUBCHEM_SHAPE_VOLUME>
138

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000467 ((S)-Ipsdienol)

Structure for CDB000467 ((S)-Ipsdienol)