ContaminantDB: Showing structure for CHEM031301: 4-Butyl-2,5-dimethyloxazole

525777
  -OEChem-09042108463D

26 26  0     0  0  0  0  0  0999 V2000
   -2.2920   -0.6030    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    1.1300   -0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.1866    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.0311   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.2212   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.0312   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.0858    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.4771    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    0.7304    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -2.5266    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    1.5325    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.6128    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    1.1286    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -0.9796   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7626   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -0.7307   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    1.0082   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.3087    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    1.4390    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    0.4963    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -2.8913    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -3.0763   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -2.7610    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    1.4574    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    2.5872    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397    1.1855   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  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>
525777

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
8
3
5
10
6
11
7
9
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
10 0.18
11 0.18
2 -0.57
4 0.18
6 0.05
7 -0.04
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
5 1 2 6 7 9 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>
000805D100000001

> <PUBCHEM_MMFF94_ENERGY>
0.9794

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18202001036299801376
12251169 10 18334857246945441876
124424 183 17775283855320820040
12897270 3 9511463307927497148
13024252 1 14273445985966220583
13380535 76 18413389817298153126
14325111 11 18411704248760890876
14445660 50 18261110807579600552
15775835 57 18334576811076393600
17846911 113 18341892961305540832
20524608 308 18272090534367397830
20645464 45 18272655649094644806
20645477 56 18411702088777742072
20871998 184 18198632209723497807
21040471 1 18336564732642377615
23380061 50 18202562891173478528
23402539 116 18342165713767903311
23500284 214 18130794438249232552
257057 1 17476916226236754959
2748010 2 18192453899742780023
305870 269 18193278494491972801
3086196 2 18194677292373743962
366044 4 18409729539189607371
5706482 22 18409163303391279235
75552 356 18337110163286931366

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
6.42
1.75
0.81
6.61
1.16
0.03
-2.96
-1.7
-1.59
-0.21
0.32
-0.04
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.919

> <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 CHEM031301: 4-Butyl-2,5-dimethyloxazole

Structure for CHEM031301: 4-Butyl-2,5-dimethyloxazole