ContaminantDB: Showing structure for CHEM016333: Isonicotinamide

15074
  -OEChem-10091911273D

15 15  0     0  0  0  0  0  0999 V2000
   -2.3791   -1.1305    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.0335    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    1.1622   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -0.0254   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.1917    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -1.2129   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -0.0558   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    1.1671    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1299   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    2.1620    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -2.1851   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    2.0887    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -2.0271   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    2.0777   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    1.1691    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15074

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.37
15 0.37
2 -0.62
3 -0.8
4 0.09
5 -0.15
6 -0.15
7 0.54
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00003AE200000001

> <PUBCHEM_MMFF94_ENERGY>
25.7836

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338231673695038543
14325111 11 18410856594221255908
16945 1 18338800151239688654
18185500 45 18340205189481756346
19973954 147 18410014346797416461
21040471 1 18266740362584281220
23402655 69 18268696239605362605
23552423 10 18333454231084389926
2748010 2 18410575084689459348
29004967 10 18409169900376409562
5084963 1 18271811284114693921

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
3.38
1.49
0.59
0.91
0.02
0
0.04
0
-0.1
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.13

> <PUBCHEM_SHAPE_VOLUME>
94.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016333: Isonicotinamide

Structure for CHEM016333: Isonicotinamide