ContaminantDB: Showing structure for CHEM015103: Methacrylamide

6595
  -OEChem-10091910473D

13 12  0     0  0  0  0  0  0999 V2000
   -1.4714   -1.0341   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    1.2446    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.0756    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.1773   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -0.0212    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -1.2909    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    1.7770   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353    1.7778    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.9616   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -1.3997   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -2.2102    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    2.0955    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    1.3720    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6595

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.15
11 0.15
12 0.37
13 0.37
2 -0.8
3 -0.12
4 0.14
5 0.62
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000019C300000001

> <PUBCHEM_MMFF94_ENERGY>
9.4104

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222071860313372354
16714656 1 17834121118703603180
20096714 4 18338519629550688304
21015797 1 9222963564032333222
21040471 1 18194683670178417988
24536 1 18338502080298323684
29004967 10 18045508761783515355
5943 1 8662067266730553230

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
2.04
1.5
0.59
0.13
0.04
0
0.11
0
-0.22
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
207.982

> <PUBCHEM_SHAPE_VOLUME>
71.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015103: Methacrylamide

Structure for CHEM015103: Methacrylamide