ContaminantDB: Showing structure for CHEM009068: 2-Pyridineethanol

7675
  -OEChem-10091909443D

18 18  0     0  0  0  0  0  0999 V2000
    2.5145    0.9096   -0.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    1.0108    0.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -0.5755    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -0.2717    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -0.4195   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -1.2919   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.9754   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    0.3331   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.2805    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -1.5885    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    0.1095    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -1.1023   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.6245    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -2.3095   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.7467   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    0.6027   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    2.3152    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.5088   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7675

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
12
7
2
8
4
6
9
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
2 -0.62
3 0.14
4 0.17
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
6 2 4 6 7 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>
00001DFB00000001

> <PUBCHEM_MMFF94_ENERGY>
17.502

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18272930484004624890
12897270 3 18342461477821018214
14390081 3 18260266373590016188
15310529 11 17530959159892839419
15775835 57 18040723545419178804
16714656 1 18343300357858771531
16945 1 18272078392742349483
20645464 45 17345450691773105306
20653085 51 18114475465289773084
21040471 1 18055341453715409835
23552423 10 18264766571376863635
29004967 10 14979948173093751970
369184 2 8502372209004937551
5084963 1 18264480694100418010

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.64
1.34
0.83
1.36
0.04
0.02
0.26
-0.84
-0.38
-0.03
0.25
0.02
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.529

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009068: 2-Pyridineethanol

Structure for CHEM009068: 2-Pyridineethanol