ContaminantDB: Showing structure for CHEM017761: 1,4-Bis(2-hydroxyethoxy)-2-butyne

62411
  -OEChem-10091912513D

26 25  0     0  0  0  0  0  0999 V2000
   -2.5507    0.0668    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.0669   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500   -1.4550    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -1.4550   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    0.0233   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.0233    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -1.4139    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -1.4138   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    1.3904   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.3904    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    1.3883   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.3884    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    0.6434    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    0.4234   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.6421   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.4230    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -1.8435    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -2.0390   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -1.8287   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -2.0391    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    1.7839   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    2.0321    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.7835    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    2.0324   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926   -0.9238    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122   -2.3862   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62411

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.48
11 -0.2
12 -0.2
2 -0.56
25 0.4
26 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000F3CB00000003

> <PUBCHEM_MMFF94_ENERGY>
14.4444

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9799688216591154770
12032990 46 18410855460128610020
122479 349 10447921789168100956
13690532 89 18409730668386308485
13955234 65 18126284387718724928
14123255 352 9151172056092829335
14178000 29 18186240653527749877
1420 369 18413109459002201270
14251710 61 18410573985151542085
14252887 29 17060341773920339564
14455015 7 18260554467596555459
14576447 43 18113616755841785682
15477762 27 18334859441763797236
15501527 24 17821453447987900914
177051 138 18410574002352796104
193927 3 18410587183586081670
20281475 54 18410862061493512876
20374829 77 18334009467318758601
20605781 2 9151176454392457075
20621476 21 17169566310063228203
20621476 51 17630876312821493575
20645477 70 18260826046309434208
20767249 142 18409166601947209546
20871999 31 16805602542808602485
22896161 15 18410575085765508598
22926399 37 11530477822699564621
23403322 49 18408321073247223833
2871803 45 18040711480687018203
351380 3 18410572889935225895
59345606 38 9007061262137658985
7062679 13 18408601435780334962

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
13.31
1.94
0.59
0
0.16
0
11.27
0
0
0
0
-0.03
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.849

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017761: 1,4-Bis(2-hydroxyethoxy)-2-butyne

Structure for CHEM017761: 1,4-Bis(2-hydroxyethoxy)-2-butyne