ContaminantDB: Showing structure for CHEM016478: Salicylamide

5147
  -OEChem-09042101343D

17 17  0     0  0  0  0  0  0999 V2000
    0.2433   -2.1843    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -0.8112   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.4816    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.2144    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.9945    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.4214   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.4196   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.2106   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    0.2389    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.3985   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -1.9307   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    2.3588   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.2093   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    2.3835    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    1.5240   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -2.9102    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5147

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.54
11 0.15
12 0.15
13 0.15
14 0.15
15 0.37
16 0.37
17 0.45
2 -0.57
3 -0.8
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000141B00000004

> <PUBCHEM_MMFF94_ENERGY>
30.2451

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9914103533921819257
12897270 3 18410009905822214613
14325111 11 18410855460181182145
16945 1 18266458707060630115
18185500 45 17833270096455628790
20871998 184 17984147233776899350
21040471 1 18410574019632599744
23552423 10 18334014990646701270
241688 4 17042324935183715603
2748010 2 18410294739320828509
369184 2 18413387656987417393
5084963 1 18201999897848339072

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.26
1.86
0.59
0.65
0.32
0
-0.57
0
0.05
0
-0.05
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.787

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016478: Salicylamide

Structure for CHEM016478: Salicylamide