ContaminantDB: Showing structure for CHEM044711: 3-amino-2-hydroxy-5-nitrobenzenesulphonic acid

4312530
  -OEChem-10101915563D

21 21  0     0  0  0  0  0  0999 V2000
    2.3273   -1.0465   -0.0821 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    1.9251   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -0.8143    1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -2.4647   -0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.3826   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -0.3326    0.0297 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7749   -2.2116   -0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    3.3029    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -0.9579    0.0024 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8094   -0.1765   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    1.2180   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.8975   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.8915    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -0.2239   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    1.1705    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -1.9835   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    1.7167    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    3.8609    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    3.7643    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    2.8581   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -1.1654    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4312530

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.49
10 -0.01
11 0.08
12 -0.15
13 0.1
14 0.13
15 -0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.53
20 0.45
21 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.52
7 -0.52
8 -0.9
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 cation
1 8 donor
4 1 3 4 5 anion
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0041CDD200000001

> <PUBCHEM_MMFF94_ENERGY>
44.8828

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.963

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17761774370240031637
10130415 120 18407477769430195811
10967382 1 18411139181562769815
12553582 1 18410859858417805263
12716758 59 17835798603958855234
15848700 24 18342448240816227591
161256 15 18412826910510682372
16945 1 18267021661193227540
17990270 104 18194401315034046627
193761 8 18338800009290035740
20645477 70 17977376467697498711
20711985 365 18049444738285314854
20871998 184 18057317297332236815
20871998 22 18413392016342377486
21501502 16 18410017606556443720
21501925 9 18340194289028936467
22802520 49 17698162842322094958
2334 1 18338796839793666101
23419403 2 17681231652029389572
23463225 33 18409728495175054761
23526114 1 18194968662738495615
23552423 10 18334583485308021277
23557571 272 18057608668652153478
23559900 14 18196929969014755446
241688 4 18410295783087890233
2748010 2 18411692218700263901
33824 294 17400643122183009315
5902787 121 18261947552559893283
6338986 31 18410845551797170847
7364860 26 18125724736299614657
81228 2 18265336097077884385

> <PUBCHEM_SHAPE_MULTIPOLES>
267.36
4.82
2.77
0.74
0.88
1.37
-0.08
-2.81
-0.05
0.43
0.02
-0.54
-0.08
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.733

> <PUBCHEM_SHAPE_VOLUME>
153.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044711: 3-amino-2-hydroxy-5-nitrobenzenesulphonic acid

Structure for CHEM044711: 3-amino-2-hydroxy-5-nitrobenzenesulphonic acid