Livestock Metabolome Database: Showing structure for LMDB01073 (2-Butyl-2-ethyloxazolidine)

567939
  -OEChem-10111911343D

30 30  0     1  0  0  0  0  0999 V2000
   -0.9911    0.3014    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    0.9152   -1.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -0.2019   -0.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5097   -0.9013   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -1.1971   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    1.9667   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    0.0651   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    1.7255    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.6452   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -2.3301    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    0.3017    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -1.3468   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.7079    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -1.6083   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.6926   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.6757   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680    1.8257   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    2.9673   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    0.8988   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.4871    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    2.1350    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    2.1376    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -1.0613   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -1.4839    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -3.0119    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.9755    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -2.9305    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.7091    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.1374   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -0.2266    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
567939

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
5
29
8
34
35
4
21
36
30
9
37
28
25
13
32
10
15
6
3
11
26
27
17
33
20
14
7
24
2
19
12
23
22
18
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
16 0.36
2 -0.9
3 0.55
6 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 cation
1 2 donor
5 1 2 3 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0008AA8300000001

> <PUBCHEM_MMFF94_ENERGY>
10.233

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18041848299028571930
13024252 1 14201401560197762877
16945 1 18409175398061129455
20653085 51 16914259451556546220
20711985 344 18337654387177726027
20871998 184 18272656765607157703
21061003 4 17631453526239270418
21524375 3 17625819366386349280
3248919 1 18059003978940962662
369184 2 18334293119970352424
81228 2 18338814359023340843

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.67
2.11
0.96
7.19
0.01
-0.05
0.67
-0.22
-2.07
-0.25
-0.38
-0.21
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.974

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB01073 (2-Butyl-2-ethyloxazolidine)

Structure for LMDB01073 (2-Butyl-2-ethyloxazolidine)