ContaminantDB: Showing structure for CHEM031280: 4-Methyl-2-propyloxazole

528409
  -OEChem-09042108443D

20 20  0     0  0  0  0  0  0999 V2000
    0.3591   -1.3416   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.8656   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.0314   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    0.2256    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.1074   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    0.3318    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    0.2214    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -1.1189    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.9550    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.7753   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.9641   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -0.5840    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.1520    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    1.1569   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -0.5929   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.5145    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -1.9802    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.2877    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    1.4479   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7219    1.0147 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  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  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  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
528409

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
17 0.15
2 -0.57
3 0.18
5 0.3
7 0.05
8 -0.01
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
5 1 2 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008101900000001

> <PUBCHEM_MMFF94_ENERGY>
0.9016

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187083957481589852
10857977 72 17312822688608609021
11062470 55 17385724699250530333
14325111 11 18412826897577995871
14390081 3 17989203763325375649
15775835 57 18131633391660002553
170605 34 18272936028670059039
20653085 51 17274266196062116976
20871998 22 17909830929655586366
21040471 1 18337669832038403822
21293036 1 11383832688301176176
23235685 24 18409726287472141888
29004967 10 17894912901612165832

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
5.36
1.1
0.73
3.26
0.21
-0.01
-1.55
0.88
-0.65
0.05
0.16
-0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.228

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031280: 4-Methyl-2-propyloxazole

Structure for CHEM031280: 4-Methyl-2-propyloxazole