ContaminantDB: Showing structure for CHEM015369: 2-Amino-5-methylbenzenesulfonic acid

6934
  -OEChem-10091912173D

21 21  0     0  0  0  0  0  0999 V2000
    1.8988   -0.6066   -0.0897 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.2571    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -2.0552   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.2218   -1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.2822   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.0613   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    1.2963   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.6134    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -1.0162   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    1.6991    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    0.7442    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -1.6337    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -2.0791   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    2.7537    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    1.0712    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -2.4858   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -1.9943    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -1.2199   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    2.0270   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    3.2606    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -0.7125    2.1430 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  6  1  0  0  0  0
  2 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6934

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.49
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
15 0.15
19 0.4
2 -0.68
20 0.4
21 0.5
3 -0.65
4 -0.65
5 -0.9
6 -0.01
7 0.1
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
4 1 2 3 4 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001B1600000001

> <PUBCHEM_MMFF94_ENERGY>
32.4655

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341602720294927651
11206711 2 18408324397646863477
12423570 1 11565152527846029293
12524768 44 18056197977468376231
12716758 59 18122621656803557497
12932764 1 17560797723379666271
14128692 85 18340497758501508445
161256 15 18267025140306686933
16945 1 18411699876790242477
17990270 104 18410576209949804714
20645477 70 18122338249720090831
20653091 64 18261108637940666809
20871998 184 18201999893822618215
20871998 22 18341055189506519159
21040471 1 17978792311522868773
21501502 16 18337112362416006709
21501925 9 18268418208880894211
22802520 49 17914346679555098174
23552423 10 18333456434413097391
23559900 14 17910954635493562806
241688 4 18266463096343146656
2748010 2 18269274564924297383
369184 2 17202750510790226931
5084963 1 17908706129101401296
528862 383 18048027768502610617
7364860 26 18127977618260617609

> <PUBCHEM_SHAPE_MULTIPOLES>
228.21
4.18
2.1
0.8
0.51
0.42
-0.1
-1.66
-0.05
0.22
0.05
-0.49
-0.03
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.452

> <PUBCHEM_SHAPE_VOLUME>
133.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015369: 2-Amino-5-methylbenzenesulfonic acid

Structure for CHEM015369: 2-Amino-5-methylbenzenesulfonic acid