ContaminantDB: Showing structure for CHEM017942: 3-(Aminomethyl)pyridine

31018
  -OEChem-10191919283D

16 16  0     0  0  0  0  0  0999 V2000
   -2.8168   -0.0283    0.6929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -1.2114    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.0131   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -0.0099   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.2156   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.1624   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    1.2061    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.0228    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.8619   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.8859   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    2.1653   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -2.1327   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    2.1312    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.0846    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    0.7900    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -0.8437    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31018

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.99
11 0.15
12 0.15
13 0.15
14 0.15
15 0.36
16 0.36
2 -0.62
3 -0.14
4 0.41
5 -0.15
6 0.16
7 -0.15
8 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000792A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.1587

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18271514373020259679
20096714 4 18268986651780813500
21040471 1 18194959875456986412
23552423 10 17972604277609884806
29004967 10 18260829280393239553
5084963 1 18270951457600649981

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.11
1.31
0.7
1.56
0.01
0.01
-0.04
0.51
-0.54
-0.03
0.21
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.605

> <PUBCHEM_SHAPE_VOLUME>
88.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017942: 3-(Aminomethyl)pyridine

Structure for CHEM017942: 3-(Aminomethyl)pyridine