ContaminantDB: Showing structure for CHEM043999: 3-nitrobenzenesulfonic acid

7387
  -OEChem-10101915253D

18 18  0     0  0  0  0  0  0999 V2000
    2.4838   -0.4699   -0.0907 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -0.6832    1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -1.7952   -0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    0.4990   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -0.1538    0.0355 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.9630   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -0.7140    0.0049 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9079    0.2800   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -0.5104   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    0.0897   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    1.6704   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    1.4801    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    2.2704    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -1.5927   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    2.3065   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    1.9823    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    3.3530    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.2751    1.9950 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 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  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>
7387

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.49
10 0.13
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 -0.15

> <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>
00001CDB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.0676

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408322202945013601
10857977 72 18343292656934976160
12716758 59 18052255090068934432
12932764 1 17387421142512824948
14128692 85 18338242664331960005
14252887 29 18342186591023816610
15375462 189 18187085091527101171
161256 15 18339920527708345016
16945 1 18341610399712536805
20201158 50 18410294730773319207
20281407 28 18343586243645569475
20645477 70 17977659042127762943
20711985 365 18193840344743927302
20871998 184 18201998772588052253
20871998 22 18341619208721966551
21501502 16 18268720402653110212
21501925 9 18269262633668523379
23552423 10 18189060789505163262
23559900 14 18268988679664916158
2748010 2 17907303148143523789
5902787 121 18261949768757580843
7364860 26 18054229001246195513
8030462 33 17386581158615579290
81228 2 18265899064221938737

> <PUBCHEM_SHAPE_MULTIPOLES>
237.06
5.13
2.02
0.77
0.2
0.42
-0.16
-2.1
-0.06
0.52
0.1
-0.57
-0.1
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.36

> <PUBCHEM_SHAPE_VOLUME>
137.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043999: 3-nitrobenzenesulfonic acid

Structure for CHEM043999: 3-nitrobenzenesulfonic acid