ContaminantDB: Showing structure for CHEM042750: methyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate

185530
  -OEChem-10101914423D

23 22  0     0  0  0  0  0  0999 V2000
    4.5872   -1.2255    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.0570   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9605   -0.9841   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.1850    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -0.0046   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790   -0.8056   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -1.2438    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    0.8737   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    0.2633    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    0.7372   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    0.3895    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    0.6272    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.5006    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.1839    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3645   -1.0772   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2042   -1.8965    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4612   -0.1436    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155   -1.6049   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342   -0.6214    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -0.9005   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -2.2745    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    1.8695   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    1.0651    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  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  8  2  3  0  0  0
  4 14  1  0  0  0  0
  6  9  2  3  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  3  0  0  0  0
 11 13  3  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185530

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.06
11 -0.06
14 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
3 0.14
4 -0.14
5 0.71
6 -0.29
7 0.28
8 -0.09
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002D4BA00000001

> <PUBCHEM_MMFF94_ENERGY>
10.1047

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9223229658921028539
10354089 29 13254797945065571178
117890 112 9079114457744077358
12555020 224 18186517731233370203
12714333 28 12251904797694592846
13288520 33 18410855465388538693
13668630 136 18260266352384536307
13690532 89 18410012134904985849
13862211 1 18409166593093576379
13964095 4 17894906305576361477
14123238 8 18343023302466835429
1420 363 17988927777596320655
14251718 22 18260547844477520285
15242439 84 16153429467440906833
15501527 16 9943807785887002497
15690457 1 18059849585008551167
15716309 27 17988923384066329391
17834072 33 18341895220532029141
17834072 8 16298107588021120611
17834076 25 10737281355777869141
20621476 8 17967811618821390421
20645477 70 18335421232165439966
20735858 18 16558750118199970879
20767249 13 18409730655538297425
20767249 213 8790887385176473335
21130983 4 9583518733107375207
212847 35 8070026653894682532
22224240 67 13686297985589968237
23402539 116 18412543194035842453
23402655 69 10953744412755414264
23559900 14 18263359364803981321
29717793 49 17967254186819380093
300161 21 12179850519714510160
351380 3 18341609326455990023
42788 4 18410012135063293361
465052 167 18272655657737411590
49783359 22 18202844362039870575
542803 24 8790885168493424113
57483677 66 18411134749320083095
59682541 52 12613032722713668546

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
17.56
1.18
0.62
7.62
0.2
0
8.45
-0.48
-0.66
-0.02
0.11
0
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.295

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042750: methyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate

Structure for CHEM042750: methyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate