ContaminantDB: Showing structure for CHEM043998: 2-Nitrobenzolsulfonsäure

6664
  -OEChem-10101915253D

18 18  0     0  0  0  0  0  0999 V2000
    1.7015    0.7226    0.0848 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    0.2236   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    2.1218    0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.2573    1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -2.8854   -0.0250 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.7986    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.8160    0.0063 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.6402    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.5802    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.8352    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -0.6055   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.8099    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.5896   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    2.8029    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -1.5342   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    2.7402   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    0.5705   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    0.7777   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6664

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.5
2 -0.68
3 -0.65
4 -0.65
5 -0.52
6 -0.52
7 0.91
8 -0.01
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
4 1 2 3 4 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001A0800000001

> <PUBCHEM_MMFF94_ENERGY>
54.1677

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.889

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8787837455141549308
12524768 44 18126852826476144101
12716758 59 18267597968758618732
15775835 57 18261115162133353636
16945 1 18339642209785479705
193761 8 18338795727370912146
20645476 183 17822302334787666982
20871998 184 17696196180828174382
21040471 1 18410573998046909034
22802520 49 18056222355903124126
2334 1 18410572924626981345
23552423 10 18120376449970386901
23559900 14 18270977791095103924
241688 4 16969140337511451809
2748010 2 18409731776746366261
5084963 1 18060142020045098369
66348 1 18409731776561736889
7364860 26 17982728576172267911
81228 2 17977953715000397379

> <PUBCHEM_SHAPE_MULTIPOLES>
237.06
3.42
2.54
0.77
0.5
1.12
-0.09
-1.18
-0.06
-0.08
0.06
-0.4
-0.06
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.861

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043998: 2-Nitrobenzolsulfonsäure

Structure for CHEM043998: 2-Nitrobenzolsulfonsäure