Cannabis Compound Database: Showing structure for CDB000382 (Caprylic acid)

119389
  -OEChem-10012103593D

25 24  0     0  0  0  0  0  0999 V2000
    4.4764   -0.7429   -0.0177 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4714    1.3070    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.4037    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -0.5267    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -0.3887    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    0.2653   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    0.5403   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.6594    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -0.2445   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.0459   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    1.0647    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    1.0432   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -1.2017   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -1.1515    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -1.0149    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -1.0630   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    0.8771   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.9572    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    1.1795   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    1.2004    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -1.2816    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -1.3355   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852    0.4392   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -0.8898   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241   -0.8726    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  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
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
119389

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
32
99
48
101
3
76
35
40
97
19
67
36
85
14
98
22
4
82
6
95
90
52
49
68
18
24
88
9
21
100
94
91
29
23
56
34
17
60
72
80
41
12
27
2
64
44
75
46
84
25
31
54
96
78
11
86
93
5
74
30
55
77
63
37
10
92
7
62
15
38
53
59
51
87
45
81
16
28
79
33
66
57
71
65
61
70
8
89
42
26
20
43
13
69
73
58
50
39
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
10 0.91
2 -0.9
8 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 10 anion
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001D25D00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8886

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.514

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409449185035817643
14123238 8 18186239537336879663
17834072 33 18201153351726537415
17834076 25 16153428341668721922
190213 19 17132399414538243094
20645477 70 18270965639636032814
20719005 15 18410856555634992099
22485316 2 18259701207649845451
23402539 116 18272927216230689213
366044 4 18334012795997911291
42788 4 18410573985853025645
522135 26 18407760326870533702

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
10.96
0.92
0.6
4.71
0.12
0
-0.07
0.09
-0.49
0
0.08
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.232

> <PUBCHEM_SHAPE_VOLUME>
124.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000382 (Caprylic acid)

Structure for CDB000382 (Caprylic acid)