ContaminantDB: Showing structure for CHEM005700: 3-ETHYLPYRIDINE

10823
  -OEChem-09042102213D

17 17  0     0  0  0  0  0  0999 V2000
    1.4970   -1.2115    0.0964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -0.0100   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.0131   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.0280    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.2156   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.1625   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.2061    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.0228    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    0.8614   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.8861   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -0.9121    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -0.0447    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.8589    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    2.1651   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -2.1326   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    2.1312    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.0847    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10823

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
3 -0.14
5 -0.15
6 0.16
7 -0.15
8 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 1 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>
00002A4700000001

> <PUBCHEM_MMFF94_ENERGY>
15.5745

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749388208628526873
21040471 1 18195241350417872812
23552423 10 17972322811175603494
29004967 10 18260547809743144705
5084963 1 18270952557149201005

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.32
1.3
0.74
1.75
0.01
0.02
-0.04
0.63
-0.56
-0.02
0.26
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.468

> <PUBCHEM_SHAPE_VOLUME>
93.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005700: 3-ETHYLPYRIDINE

Structure for CHEM005700: 3-ETHYLPYRIDINE