ContaminantDB: Showing structure for CHEM031299: 5-Ethyl-2-methyl-4-propyloxazole

529033
  -OEChem-09042108463D

26 26  0     0  0  0  0  0  0999 V2000
    1.8043    0.2301   -0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -1.4253    0.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.2552    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -0.2838    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.7246   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -0.6445   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    2.1283   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -1.0618    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.6443   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.0987    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -1.8669   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -0.9467    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.7460    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.0523   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.6412   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.4051   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    2.2611   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -1.3595    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    0.3480    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -0.9246   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    2.8807    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    4.1294    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    3.0216    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -1.4257    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.8859    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -1.9241   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
529033

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
13
17
11
19
5
9
3
15
4
10
16
7
14
8
12
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
11 0.18
2 -0.57
3 0.18
4 0.05
5 -0.04
7 0.18
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 9 hydrophobe
5 1 2 4 5 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0008128900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6749

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050285070111477397
15477762 27 18411416258709598103
16945 1 18267593578995924624
18410436 195 18342171146421529873
19021347 4 17330548160204479152
20339313 130 18412553097818859835
20645477 70 18337945822775024527
20708731 107 18189058745111241151
20711985 344 17907601132668838046
21040471 1 17399804190040898868
21524375 3 17470152026491858697
220403 375 17545032062350991081
2748010 2 18337660919601508532
305870 269 17907006627617125073
7364860 26 18269554008434016449
81228 2 17975986366554575464

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.43
2.68
0.77
4.27
2.64
-0.01
-3.18
0.45
-1.82
-0.25
0.09
0.12
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.43

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031299: 5-Ethyl-2-methyl-4-propyloxazole

Structure for CHEM031299: 5-Ethyl-2-methyl-4-propyloxazole