ContaminantDB: Showing structure for CHEM009475: 2,5-Dibromo-3-hexylthiophene

3936632
  -OEChem-10091917053D

27 27  0     0  0  0  0  0  0999 V2000
   -1.3157    2.9902    0.2280 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541   -2.1913    0.4060 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.7841    0.6610 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.0701   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -0.0919   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.3290    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    0.2003   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916   -0.2747   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.1480   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -0.4984    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -1.0453   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.2195    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -0.8413    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -0.8289   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    0.9043   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.6479    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -1.0723    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.3108    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.4196    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    1.1695   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.5410   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -1.0374   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    0.6996   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648   -0.4568    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    0.2694    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -1.4779    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -2.0037   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  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
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3936632

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.06
11 -0.15
12 0.1
13 0.1
2 -0.06
27 0.15
3 -0.08
7 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 10 hydrophobe
1 2 hydrophobe
5 3 9 11 12 13 rings
5 4 5 6 7 8 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003C117800000002

> <PUBCHEM_MMFF94_ENERGY>
2.0285

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 12103571904642801754
10726558 24 8574445209602285089
10912923 1 17967536749287959976
11046707 91 18260266377911454639
11315181 36 18186518804774285652
12596602 18 18187072958983013992
13214271 11 18202563960699521573
13288520 33 18335139808306324239
13675066 3 17917989452394374526
17834072 33 18113904887985981228
18006028 8 18411979200399898551
18186145 218 12324241702293712599
187816 3 12468351367025905215
19433438 28 18201712956211697680
19784866 240 17385728040746058423
200 152 16732701657643076863
20645477 56 17346872352297938644
20645477 70 14346067582762615160
20671657 53 17386290999120090255
21426921 1 18335981974004719213
21650355 55 18411704300828181409
2297311 6 18271821115780196364
2306618 200 17968370152731014125
23380061 127 18336263457776819876
23402539 116 18335135392889884151
23402655 69 10952048953499397434
23557571 272 18130235856288315109
23559900 14 18261947561181372097
293599 30 9583250435053639327
49783359 22 18260827094708904418
5104073 3 18341336681409885736
573450 72 18260822645169829888
633830 44 13470400094209981620

> <PUBCHEM_SHAPE_MULTIPOLES>
283.27
11.43
2.26
0.91
17.4
1.57
-0.02
-6.44
3.34
-3.43
0.36
0.18
-0.02
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.043

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009475: 2,5-Dibromo-3-hexylthiophene

Structure for CHEM009475: 2,5-Dibromo-3-hexylthiophene