ContaminantDB: Showing structure for CHEM017939: 3-Amino-4-chlorobenzoic acid

76092
  -OEChem-10091913013D

17 17  0     0  0  0  0  0  0999 V2000
    3.5304   -0.7560   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.0234   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    1.2458    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.9621   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -0.0621    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    0.8326   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.0332    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -1.3577    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.4630   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -1.5582    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    0.1467    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    2.0461    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -2.2384    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -2.5741    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.8942   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.8346   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370   -0.8717   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76092

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.9
5 0.09
6 0.1
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001293C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.2437

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18340212890738296502
12932764 1 17458336421120441347
13380535 76 18194115450737747090
14325111 11 18410855494530267073
16945 1 18338516330999896262
193761 8 17978510068079340994
19973954 147 18410576184501981689
20201158 50 18337670815259003327
21040471 1 18266458891717928032
21501502 16 18339362001465399278
23402655 69 18124015859687630925
23463225 33 18263641771498412130
23552423 10 18407760339365103927
2748010 2 18337673134477799390
5084963 1 18272932734488243403
528886 8 18339355262724911547
53812653 166 18340762642124848384

> <PUBCHEM_SHAPE_MULTIPOLES>
211.52
4.73
1.72
0.6
0.5
0.29
0
-0.14
0
-0.41
0
-0.05
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.288

> <PUBCHEM_SHAPE_VOLUME>
122.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017939: 3-Amino-4-chlorobenzoic acid

Structure for CHEM017939: 3-Amino-4-chlorobenzoic acid