ContaminantDB: Showing structure for CHEM017537: 6-Chloro-2-picolinic acid

20812
  -OEChem-10091912393D

14 14  0     0  0  0  0  0  0999 V2000
   -2.7682   -1.7335   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -1.6224    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -0.8295   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.1614   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.5109   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    1.8662    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.8752    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -0.4458   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.2665   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.2817   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    2.9134    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    1.1425    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -1.8995    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  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
M  END
> <PUBCHEM_COMPOUND_CID>
20812

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.63
11 0.15
12 0.15
13 0.15
14 0.5
2 -0.65
3 -0.57
4 -0.62
5 0.4
6 -0.15
7 -0.15
8 -0.15
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 10 anion
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>
1

> <PUBCHEM_CONFORMER_ID>
0000514C00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3911

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340757243129521728
12897270 3 18410856559935240780
14128692 85 18267027330665992493
16945 1 18338517426269499141
19973954 147 18339644434525713564
20201158 50 18262796410007031251
20871998 184 18202002127179173415
20871998 22 18269851941789118287
21040471 1 18050285860353843621
23552423 10 18260271806723665078
241688 4 18409165545464460761
2748010 2 18412261709746159943
29004967 10 18410576227208827850
369184 2 18338233752227218048

> <PUBCHEM_SHAPE_MULTIPOLES>
190.95
3.82
1.95
0.59
0.74
0.16
0
-1.61
0
-0.69
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.555

> <PUBCHEM_SHAPE_VOLUME>
110.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017537: 6-Chloro-2-picolinic acid

Structure for CHEM017537: 6-Chloro-2-picolinic acid