ContaminantDB: Showing structure for CHEM045175: 3-amino-4-methoxybenzenesulphonic acid

66821
  -OEChem-10101916113D

22 22  0     0  0  0  0  0  0999 V2000
    2.6568   -0.0005   -0.1783 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    0.4190    0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.1349    1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -1.2526   -0.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    1.2677   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -2.1221    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    0.1165   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -0.9446    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -1.0390   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    0.3052    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184    1.3661    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.4605    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.5587   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.0178   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    2.2792    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    2.4372    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -2.0635    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -3.0246    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.9319    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.4876   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    0.5995   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -0.2962   -1.4789 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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.49
10 0.08
11 -0.15
12 -0.15
13 0.28
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
19 0.5
2 -0.36
3 -0.68
4 -0.65
5 -0.65
6 -0.9
7 -0.01
8 0.1
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 6 cation
1 6 donor
4 1 3 4 5 anion
6 7 8 9 10 11 12 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>
0001050500000001

> <PUBCHEM_MMFF94_ENERGY>
44.4184

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335416863708842560
11132069 177 18412820287443940403
12032990 46 18411991256056554763
12932764 1 17458345243014928942
13380535 76 18412542094075880143
13538477 17 18187363250883900586
14325111 11 18410579478530862165
14911166 2 18411418397566063549
14993402 34 18408324371708468685
15775835 57 17822013124896635404
16945 1 18411423886281066585
17846911 113 18341603798395145929
18186145 218 18041002816945713045
18619055 16 18408042913769117892
19026448 4 16081091471983456497
19026448 5 15719398321654142177
193761 8 17835240421619754913
20201158 50 18272655623409360478
20279233 1 17989203763541607890
20528008 55 18272927224071589320
20645476 183 17458923611732585974
21293036 1 18410571786608360629
21501502 16 18192712464962753605
23402539 116 18272077254460153573
23402655 69 18195229041960001037
23463225 33 18335137557780274074
23552423 10 18044380662642381388
23559900 14 18341896282127299686
2748010 2 18196370553212620817
3248919 1 18343585139939168632
369184 2 17240482520008496160
5084963 1 18128543673828484040
528886 8 18411980277734926963
7364860 26 18343024398237409868

> <PUBCHEM_SHAPE_MULTIPOLES>
242.93
5.85
1.62
0.86
0.24
0.36
0.04
-0.38
-0.8
0.3
-0.05
-0.34
-0.02
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.286

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045175: 3-amino-4-methoxybenzenesulphonic acid

Structure for CHEM045175: 3-amino-4-methoxybenzenesulphonic acid