ContaminantDB: Showing structure for CHEM065148: 5-Amino-3-methylisoxazole

84590
  -OEChem-10201903363D

13 13  0     0  0  0  0  0  0999 V2000
    0.7028   -1.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -1.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.4365   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.1328    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.0200    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.1936    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.4649   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1002    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    1.5483    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.0555   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.0539    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129    1.3787   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.3156   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  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  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84590

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.02
12 0.4
13 0.4
2 -0.41
3 -0.88
4 0.11
5 -0.15
6 0.22
7 0.18
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00014A6E00000001

> <PUBCHEM_MMFF94_ENERGY>
3.4838

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408888451127434516
20096714 4 18410856585446614065
21040471 1 18410856563992831105
29004967 10 18040444265102106425
5460574 1 9295289443323868001

> <PUBCHEM_SHAPE_MULTIPOLES>
128.23
2.79
1.1
0.58
0.22
0.18
0
-0.56
0
-0.01
0
0.04
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.866

> <PUBCHEM_SHAPE_VOLUME>
76.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065148: 5-Amino-3-methylisoxazole

Structure for CHEM065148: 5-Amino-3-methylisoxazole