ContaminantDB: Showing structure for CHEM031286: 2-Methyl-5-propyloxazole

529029
  -OEChem-09042108443D

20 20  0     0  0  0  0  0  0999 V2000
    0.6512    0.7697   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -1.0270    0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.1187   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.1840    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -0.3323   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    0.4287    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -1.4144    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    0.2683    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    1.2417    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.7061   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -1.0173   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.6512    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.0671    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    1.2826   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -0.4493   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660    0.6420    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -2.4439    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    1.7334   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.0080    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.7483    0.4582 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  7  1  0  0  0  0
  2  8  2  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
  5  7  2  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 17  1  0  0  0  0
  8  9  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>
529029

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
17 0.15
2 -0.57
3 0.18
5 -0.04
7 0.08
8 0.3
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>
1

> <PUBCHEM_CONFORMER_ID>
0008128500000001

> <PUBCHEM_MMFF94_ENERGY>
0.7966

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18186802486836750309
10857977 72 17022905661735881485
11062470 55 17530965787301774637
12897270 3 11743839145017544593
12932764 1 17968373459882016927
14325111 11 18411982477048339223
14390081 3 18131069354995446345
15775835 57 18202283623662420753
170605 34 18343867731459650727
20653085 51 17559403654594848840
20871998 22 17909830925328990046
21040471 1 18337669849212998238
21293036 1 11671781593760601544
23235685 24 18336542802143744624
29004967 10 17894349955900899329

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
5.19
1.21
0.72
3.47
0.18
-0.02
-1.95
0.7
-0.79
0.06
0.17
0
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.188

> <PUBCHEM_SHAPE_VOLUME>
106.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031286: 2-Methyl-5-propyloxazole

Structure for CHEM031286: 2-Methyl-5-propyloxazole