ContaminantDB: Showing structure for CHEM018057: 3-Methoxybutan-1-ol

17291
  -OEChem-10091913083D

19 18  0     1  0  0  0  0  0999 V2000
    1.1131   -0.7926    0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -0.1860    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    0.3818   -0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8329    0.6340    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    1.5539    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.5056   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -1.0854   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.2363   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.7578    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.5726   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    1.4867   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    1.6011    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.5022   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -0.6598   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -1.4439    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.9998   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -2.1214    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.4553    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    0.6288   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 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>
17291

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
31
27
5
13
20
25
6
11
8
14
18
32
26
12
22
3
2
19
29
24
4
23
15
21
28
9
7
10
17
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
19 0.4
2 -0.68
3 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000438B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.8879

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511164266376277262
21040471 1 17977102693079749708
23552333 60 18272657869445147929
23552423 10 18334576862594849919
23552449 11 18261942007730298536
29004967 10 18334573538205786320
5460574 1 9871745797517437919

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.71
1.34
0.63
1.96
0.29
0.02
-1.01
-0.08
-0.94
-0.02
-0.02
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.777

> <PUBCHEM_SHAPE_VOLUME>
88.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018057: 3-Methoxybutan-1-ol

Structure for CHEM018057: 3-Methoxybutan-1-ol