Showing structure for FDB011496 ((Z)-2-Hexen-1-ol)

5324489
  -OEChem-12282200253D

19 18  0     0  0  0  0  0  0999 V2000
    2.8151    0.8841   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -0.3995   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    0.0268    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -1.2667   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.8835   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -0.7908    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.6625    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -0.9827   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    0.4698   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.5946    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -0.8579    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.3395   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.1756    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.7958   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    0.3358   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.4935    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    1.3457    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.9367    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.7025   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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
M  END
> <PUBCHEM_COMPOUND_CID>
5324489

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.15
16 0.15
19 0.4
2 0.14
4 -0.29
6 -0.29
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00513EC900000001

> <PUBCHEM_MMFF94_ENERGY>
1.3057

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16515695428915312773
14390081 3 18342735217524887305
20096714 4 18343014510415579474
20651381 22 17458910460658471387
20653085 51 18269004248509920456
21040471 1 18342730858017076306
29004967 10 8790593814933774591

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.17
1.22
0.76
1.09
0.11
0
-2.03
-0.1
-0.3
-0.04
0.03
0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.175

> <PUBCHEM_SHAPE_VOLUME>
90.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI