ContaminantDB: Showing structure for CHEM016511: 1-Octyn-3-ol

13166
  -OEChem-10091911383D

23 22  0     1  0  0  0  0  0999 V2000
    2.8463   -1.4757    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.0001   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -0.3878    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -0.9019    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.4921   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770   -0.5637   -0.3771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4417    0.0881    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    0.8124   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    1.9365    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.0496   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -0.0790   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.2962    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.4391    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.8223    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -1.9526    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    0.4164   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.5421   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.6840   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    0.7309   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.1813    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.9480   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -2.3722   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.9337    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  3  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13166

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
22 0.4
23 0.18
6 0.48
8 -0.2
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000336E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.0619

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16950286221635516877
12162725 195 18201441342021124889
12932764 1 17749381547139772287
14325111 11 18410575106570549039
14390081 3 18408885152798266445
15775835 57 18200876287180430573
170605 34 18336545014088786448
18186145 218 18411140212576350061
20606313 2 18412543223388469897
20645477 70 18412823556347082735
20765181 27 17894622656771140477
20871998 22 18055072056588233838
3248919 1 17346606261482839871
449060 62 18340773735740991853

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.9
1.46
0.67
6.55
0.32
0.01
1.31
-0.36
-1.78
-0.12
0.05
0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.914

> <PUBCHEM_SHAPE_VOLUME>
115.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016511: 1-Octyn-3-ol

Structure for CHEM016511: 1-Octyn-3-ol