ContaminantDB: Showing structure for CHEM020530: Methyl 3-aminobut-2-enoate

84253
  -OEChem-10091914553D

17 16  0     0  0  0  0  0  0999 V2000
   -1.8713   -0.7704    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.3110    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.8787   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.1865   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -0.7204    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    1.3136   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.0921    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -0.1607   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -1.8012    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    1.7608   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    1.7610    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    1.6069   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -1.8911   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -0.3875   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    0.4465   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    0.4477    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -0.9560   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  3  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84253

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
13 0.4
14 0.4
2 -0.57
3 -0.9
4 -0.04
5 -0.14
6 0.14
7 0.71
8 0.28
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
1 3 donor

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0001491D00000003

> <PUBCHEM_MMFF94_ENERGY>
21.1847

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408886247708854967
12932764 1 17168133551241991739
14325111 11 18410574024112157379
14390081 3 18341330097472842617
21040471 1 18194402427351312000
23552423 10 18260830418575436126
29004967 10 18261678176579434105
5084963 1 18272089374815430922
5460574 1 9223231849143495779

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
4.21
1.21
0.58
1.51
0.33
0
-0.59
0
-0.46
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.573

> <PUBCHEM_SHAPE_VOLUME>
92.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020530: Methyl 3-aminobut-2-enoate

Structure for CHEM020530: Methyl 3-aminobut-2-enoate