ContaminantDB: Showing structure for CHEM015689: p-Toluic acid

7470
  -OEChem-09042102143D

18 18  0     0  0  0  0  0  0999 V2000
   -2.6973   -1.1943   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    1.0729    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.0045   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    0.0351   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    1.2133   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    1.2331   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.1826   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.0266    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    0.0560    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    2.1532    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -2.1572    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.1923   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -2.1384    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.9057   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.8547   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -0.0461    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -1.1693   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7470

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
18 0.5
2 -0.57
3 -0.14
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 3 4 5 6 7 8 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>
00001D2E00000001

> <PUBCHEM_MMFF94_ENERGY>
26.9563

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411409639826975714
12032990 46 18411990165113905470
12897270 3 18411418392917564260
12932764 1 17168135737105960828
14325111 11 18410574006858526112
16945 1 18410573955192272548
193761 8 17545884192605231284
20201158 50 18409446964337447439
21040471 1 18338517572435303396
23235685 24 18410288103854870848
23402655 69 18268413648005778749
23552423 10 18333452062051954983
2748010 2 18194681694651665500
29004967 10 18408889520521368370
5084963 1 18271528705399947009
528886 8 18411131411803329697

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.51
1.41
0.6
0.2
0.01
0
0
0
-0.2
0
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.79

> <PUBCHEM_SHAPE_VOLUME>
110.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015689: p-Toluic acid

Structure for CHEM015689: p-Toluic acid