Cannabis Compound Database: Showing structure for CDB000584 (Citronellolformate)

38989047
  -OEChem-12282220183D

33 32  0     1  0  0  0  0  0999 V2000
    3.0621   -0.5180    0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -1.2749   -0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.3759   -0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1771    2.0079    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.7008    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    1.0196    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    2.4612   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    0.0440   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.2413   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -1.0944   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -1.8082   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -2.0101    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599   -1.1450    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095    0.6197   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    2.7073   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    2.6144    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.0609    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    1.4342    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.3921    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    1.5995    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    3.2043   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    2.0359   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    2.9846   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.7805   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -0.7444   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.8551   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -2.4383   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -1.1025   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638   -2.4393   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -2.3250    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.9103    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -1.5804    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -1.5326    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  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
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38989047

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
32
19
45
37
77
39
6
55
29
46
50
67
70
2
21
61
23
22
71
5
33
11
49
8
13
59
42
9
31
27
73
7
35
76
53
68
18
58
48
66
26
30
74
40
12
15
17
60
14
20
24
4
44
57
36
69
51
54
3
72
63
34
52
25
56
38
62
47
41
65
64
43
16
10
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.66
2 -0.57
26 0.15
33 0.06
6 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0252ECF700000001

> <PUBCHEM_MMFF94_ENERGY>
15.9263

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18341610442620024793
12006461 19 18272650143020417794
12553582 1 18186801352996961562
12841375 7 18411978083117473804
14251710 61 18410859901267134659
14916288 52 18048322433387905683
15342168 16 10666042867980768903
15534591 1 8286200556721013601
17834074 16 18058171631285040758
18915474 69 18261403238980934382
20645477 70 18044647844469214247
20671657 53 18114453552393009157
20724930 33 18413387626975497745
20828058 19 18271801380331546497
20871999 31 18040991813239442477
21634736 98 18261398905147896842
232386 152 18341059570235913717
23402539 116 17531814537522345562
23598291 2 18334586762705938101
27216 239 9799690424399712359
449060 23 18410292488910965666
58143232 49 18412260649005379756
603831 33 17531529755310028066

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.69
2.59
1.14
5.63
0.59
-0.15
-6.68
-1.08
-0.64
-0.44
-0.36
0.01
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.067

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000584 (Citronellolformate)

Structure for CDB000584 (Citronellolformate)