ContaminantDB: Showing structure for CHEM044305: 4-methyloxazole-5-carbonitrile

70480
  -OEChem-10101915403D

12 12  0     0  0  0  0  0  0999 V2000
   -0.2097   -1.4486   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.0543    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0065    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    0.7090   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341   -0.1997   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.1784   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -1.2122    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    2.6131   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    2.5445    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.5445   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -2.0801    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70480

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
12 0.15
2 -0.57
3 -0.56
4 0.05
5 0.16
6 0.18
7 0.33
8 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
5 1 2 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001135000000001

> <PUBCHEM_MMFF94_ENERGY>
3.0923

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411702092708446158
18185500 45 18263082274360781342
21040471 1 18050568434915924644
23552423 10 18260553281901082662
23552449 1 18411978078891220724
29004967 10 18338523069845911834
369184 2 18409442596571881394

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
2.75
1.72
0.58
2.17
0.78
0
-0.33
0
-0.81
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.341

> <PUBCHEM_SHAPE_VOLUME>
86.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044305: 4-methyloxazole-5-carbonitrile

Structure for CHEM044305: 4-methyloxazole-5-carbonitrile