ContaminantDB: Showing structure for CHEM042016: 4-aminobenzoate

4876
  -OEChem-10012103483D

16 16  0     0  0  0  0  0  0999 V2000
   -2.7829   -1.1291   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7833    1.1288   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    0.0000   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    1.2081    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.1645    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.1558   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -2.1559    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.8756    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.8754    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4876

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.98
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.9
3 -0.9
4 -0.18
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 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>
2

> <PUBCHEM_CONFORMER_ID>
0000130C00000001

> <PUBCHEM_MMFF94_ENERGY>
34.013

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127060990915970
12032990 46 18411990160803133414
12897270 3 18411135822755841645
14325111 11 18410855481798320000
16945 1 18410573985241121924
193761 8 17473825026646183292
20201158 50 18408884023053114483
21040471 1 18338517572424740896
23235685 24 18410288108134007400
23402655 69 18268413652316544325
23552423 10 18333454235337107239
2748010 2 18194681698862184780
29004967 10 18408608045523571690
5084963 1 18271247230460166105
528886 8 18411412886801145857

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.27
1.42
0.59
0.13
0
0
0
0
0.15
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.486

> <PUBCHEM_SHAPE_VOLUME>
106.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042016: 4-aminobenzoate

Structure for CHEM042016: 4-aminobenzoate