ContaminantDB: Showing structure for CHEM025200: (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne

14409592
  -OEChem-09042103323D

35 34  0     0  0  0  0  0  0999 V2000
   -5.2379   -1.1093    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    0.1690   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -2.1906    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570    1.2248    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.7715    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    2.4447   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -1.6937   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172    3.6882   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -1.2924   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.2160   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   -0.8181   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.4832   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -0.1009   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    0.2332   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1004    1.3536    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    0.6145    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227    0.9478    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -0.8628    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -1.5168    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    0.6069    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -0.0907   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -3.0888    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -2.4738   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0633    1.4963    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1561    0.7896    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.5327    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    2.2999   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.9379   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709    4.5302   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343    3.8883    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -1.0465    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -1.4576   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373    1.5626   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    0.5648    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244    2.2574    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14409592

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
4
24
25
9
22
18
5
11
21
3
10
27
20
19
7
14
15
2
26
13
6
8
23
16
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
10 -0.09
11 -0.06
15 0.2
17 -0.2
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
4 0.14
5 -0.29
6 -0.29
7 -0.15
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 8 hydrophobe
3 1 3 5 hydrophobe
3 2 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00DBDF7800000001

> <PUBCHEM_MMFF94_ENERGY>
3.4181

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18334295366707935469
10666366 153 18131080303964271934
12091667 2 18341332300606962375
125118 31 18336828693349551708
13073987 5 18259990349454968227
13167372 99 18261395580980418556
13257819 101 18060140903923379375
13403585 85 18409451401339305583
13668630 136 7853585612814274642
14123256 34 11314026877023775230
14598715 104 18201991149390588144
14729087 3 18273215313688267498
155225 5 18267306422321924097
16079462 125 18060136543940898371
1818759 1 13984650436065021872
18643901 69 10303812082424829387
20281389 69 18409172091126429867
20621476 21 8286192856039707129
21054139 6 11887954337077294180
21095123 293 18265899232849724644
21150785 3 12247684881316681546
21307412 95 9943226089093002881
22288116 15 13686294707685941421
23424782 7 9150879578106505158
23522609 53 17096391551701603422
246663 6 12251896006229107266
270888 7 18192995916658635677
2838139 119 18343016730955895733
437795 83 17346604040700379785
5283384 27 17846779615943797316
59567204 34 18413107255927136849
636775 72 18412262835350163329
636775 8 7925634436513322496
8863177 126 8069729776970128117
9995097 26 8358255965300712626
999808 66 11674877792481362105

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
26.24
2.99
0.88
41.52
2.55
-0.03
21.99
6.13
-8.18
0.03
0.02
-0.14
1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.925

> <PUBCHEM_SHAPE_VOLUME>
209.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025200: (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne

Structure for CHEM025200: (all-E)-1,7,9-Heptadecatriene-11,13,15-triyne