ContaminantDB: Showing structure for CHEM044390: 5-bromonicotinic acid

88707
  -OEChem-10101915443D

14 14  0     0  0  0  0  0  0999 V2000
    3.2019   -1.5777   -0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.5743   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -1.6096   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    1.8867   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    0.0362    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.8642    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    1.3892    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -0.3906    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323    0.9815   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.9351    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    2.1566   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    1.4157   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    0.2204   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88707

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
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 0.09
6 -0.15
7 0.16
8 0.11
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
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>
00015A8300000001

> <PUBCHEM_MMFF94_ENERGY>
25.5473

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336827489782269194
12932764 1 17631453539055463691
14128692 85 18409453570313549470
14325111 11 18410574028106431328
16945 1 18338797788812548996
17990270 104 18337107981248522146
19973954 147 18337674229958359761
20645477 70 18265888232768404167
20871998 184 17985258569903165998
20871998 22 18270970033582540854
21040471 1 17906171003154012832
21501925 9 18339630239521773834
23552423 10 18261677064082723006
241688 4 18337110055923558616
2748010 2 18410007771054546510
29004967 10 18337673117292726968

> <PUBCHEM_SHAPE_MULTIPOLES>
195.02
4.31
1.84
0.6
0.41
0.31
0
-2.05
0
0.31
0
0.1
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.744

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044390: 5-bromonicotinic acid

Structure for CHEM044390: 5-bromonicotinic acid