Showing structure for FDB009402 (N-Ethyl trans-2-cis-6-nonadienamide)

11309884
  -OEChem-10042217493D

32 31  0     0  0  0  0  0  0999 V2000
    2.6975   -1.2443    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    0.8394    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    0.3956   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    0.7128    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    1.1508   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    0.0412    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    0.6618    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -0.6991    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    0.7129    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    0.3540   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.0211    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.7463   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.1579   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -0.6860   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.6689   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    1.8003    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    0.3824    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    2.1528   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.0446    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -0.6592    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -0.9970    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    1.2742    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.7962    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    0.8069   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    0.7129    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.8437    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305   -1.8385   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -2.7249    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -1.4990   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   -1.6518    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.5551   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -1.4556   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  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 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11309884

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.3
11 0.62
18 0.15
19 0.15
2 -0.73
22 0.15
23 0.15
26 0.37
3 0.14
4 0.14
5 -0.29
6 -0.29
7 -0.29
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 donor
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00AC933C00000001

> <PUBCHEM_MMFF94_ENERGY>
16.954

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17967254174520261065
11287383 113 18408886252378492040
114248 4 18260267447331846640
13167823 11 18409727348334579058
13740256 8 18272370914348506737
14123238 8 17822010912766944764
1420 363 17895201012571818491
14251718 22 18333733533039711856
14251732 16 18339359789857922296
14252887 29 16845579690672990644
14455015 7 18060144219226661550
17834072 33 18335423486648626724
17834076 25 12175622880183319949
17844677 252 18341619208638044744
200 152 18343303669062285721
20645477 70 18337674105805592078
21618674 57 12391515273773033222
22485316 2 18335699421328379081
23402539 116 17167858651812745229
23402655 69 17604421899869011285
23557571 272 17968378944317942541
3268164 11 16588015793379006965
4214541 1 18410292480490108841
42788 4 18334858307654683848
49783359 22 18343300383802837127
542803 24 13110960937642100992
57483677 66 18408602543908108626
7062679 117 18260270788885111147
77779 3 18410011022492703405

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
13.45
1.37
0.74
2.76
0.45
0
3.93
0.77
-0.88
0.11
-0.38
-0.02
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.193

> <PUBCHEM_SHAPE_VOLUME>
159.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI