Showing structure for FDB008400 (4-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carboxaldehyde)

93199
  -OEChem-09042104003D

34 34  0     1  0  0  0  0  0999 V2000
    2.8578    1.7981    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -0.3027    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6358   -1.5882    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.3533    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -0.4327   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.3211   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    0.3062   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -0.3884   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    0.6510   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    0.6711    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    0.7613   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.1182    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441    0.2742   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479   -0.8357    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -0.5471    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301   -2.0327    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -2.3234   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.9289    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -2.3273    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -0.2386   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    1.3513   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    0.9433   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -0.1526   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -1.3824   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.4332    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.6385   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.3229    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    1.4349   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    0.9929   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -0.6837   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237    0.6326    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -1.7684    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -0.3993    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -1.1203    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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>
93199

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
49
24
25
59
71
40
67
39
27
34
20
10
56
13
60
68
18
4
46
41
19
65
2
77
11
30
38
33
21
16
42
64
6
14
70
26
17
8
48
5
76
31
3
23
37
7
69
12
15
36
28
62
54
44
72
32
74
58
61
78
9
75
45
47
73
53
52
35
22
51
29
55
63
50
79
66
57
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.45
11 -0.29
12 -0.28
13 0.14
14 0.14
2 0.06
22 0.15
27 0.06
28 0.15
4 0.14
5 -0.28
6 0.14
7 -0.29
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 12 13 14 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00016C0F00000001

> <PUBCHEM_MMFF94_ENERGY>
10.9437

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409173198911299529
10498660 4 14476687360581685499
11132069 177 18113618997598540099
11615757 297 17704355468003335977
11715629 250 13110671706155069795
12670545 47 18410299150489631467
12916748 109 12679459794466559239
12932764 1 18342734100558915247
13167823 11 15864076498564978521
13533116 47 18336827468988330523
14252887 29 16805606941202980668
14289901 80 18041005029059507817
14344429 50 18201719535864224556
14415576 193 14979964648424762765
15239154 128 14117804600506488915
15375358 24 17894351056156585523
18186145 218 16271655494187988213
20281475 54 12829214368975091197
20528008 55 18334858312160654307
20645477 70 10809340014482708408
21501925 9 17530683199596140695
21503847 285 17489322853356167728
22485316 2 14923946764725880271
22646028 1 15936410052778246843
22854114 111 18342171159353683624
22854114 59 18343581845910242705
23557571 272 18187931604122738021
23559900 14 17894634716638705547
26918003 58 17748827410601374803
4047638 21 17561363989327129094
474 4 17703503406384286768
4990 188 10807933777870730021
522135 26 12391513070459967957
5281201 14 15625955200512431685
5374978 207 18409165489772187073
573450 72 16732699450710511569
581208 293 17603589616410485302
6333272 397 17561081414728072871
633830 44 16988851549098659077
76465 3 15140951881167780705

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
9.35
1.35
1.27
10.6
0.26
0.54
0.8
1.9
-0.17
-0.23
-1.38
0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.504

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI