Showing structure for FDB008408 (7-Hydroxy-3,7-dimethyloctanal)

7888
  -OEChem-09042104023D

32 31  0     1  0  0  0  0  0999 V2000
   -4.3175    0.7974    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -0.0898    0.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.0723   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    0.5709    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.6352    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.0476   -0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3042    0.0266    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    0.7537    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.5259    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.0995   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -1.4114    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    0.2637   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.0254   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.1269    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    0.4958    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    1.6417    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.6922    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.6507    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    0.0159   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    0.7281    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.8040   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.6553    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -2.1259   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.9523   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -0.5400   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    1.1279   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017   -0.2073   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -1.4744    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -2.1034   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.7637    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.7129    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    0.2621   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  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  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7888

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
26
119
77
46
11
108
114
105
29
127
121
66
38
78
5
106
81
30
124
15
4
97
113
93
18
88
14
42
128
109
94
85
10
70
120
91
116
55
79
47
6
122
22
75
17
110
28
3
41
86
34
72
92
61
8
21
104
117
98
112
82
13
31
89
12
123
45
39
99
16
83
115
48
59
2
80
68
58
76
73
87
33
90
118
56
102
35
62
125
51
7
95
65
37
57
27
84
63
50
74
24
111
103
32
67
100
19
25
107
54
96
60
64
20
36
126
9
69
44
40
71
49
43
23
52
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.45
2 -0.57
31 0.4
32 0.06
7 0.28
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 9 hydrophobe
3 7 10 11 hydrophobe
5 3 4 5 6 8 hydrophobe

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001ED000000001

> <PUBCHEM_MMFF94_ENERGY>
18.2865

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17095524006635461773
11062470 55 16298385764520996148
12932764 1 17274814744958338361
14123238 8 8646768893817203128
14252887 29 17274834545042416150
17834072 33 15625932196841550760
17834076 25 18411138030638167489
18186145 218 18260548922081619488
190213 19 17775571944088295464
200 152 18131348618005834273
20279233 1 17967814933760682687
20645477 56 17676481719037602445
20645477 70 18338793395177621671
20828058 44 18410858775937996346
22485316 2 17967529060463108930
23402539 116 18409163312012784388
23402655 69 18201719505198372013
23532345 12 12396305858799146566
23557571 272 17458061551856264445
42788 4 18060701693381616936
58051976 378 18411136918151973814

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.28
1.14
0.9
5.26
0.45
0.25
-0.29
0.16
-0.25
-0.13
-0.8
-0.07
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.568

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI