ContaminantDB: Showing structure for CHEM044429: 4-amino-5-methoxy-N,2-dimethylbenzenesulphonamide

170791
  -OEChem-10101915463D

29 29  0     0  0  0  0  0  0999 V2000
    2.1934   -0.5651   -0.5172 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -1.4088    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -2.0182   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    0.2060   -1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.1185    0.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    1.3344    0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    0.0139   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.3787   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.9172   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    1.8125    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -0.4833    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.8815    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    2.4013   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -0.6459    2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -1.8714   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -1.9851   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    2.8757    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    2.2660    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    2.4155   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    3.4085   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.7344    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -0.7574    2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.6245    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.0550    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.3256    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    0.6663    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -2.5742   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -2.3929   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -1.0401   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.45
10 -0.15
11 0.08
12 0.1
13 0.14
14 0.36
15 0.28
16 0.15
17 0.15
2 -0.36
21 0.42
25 0.4
26 0.4
3 -0.65
4 -0.65
5 -0.91
6 -0.9
7 -0.01
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 7 8 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
00029B2700000001

> <PUBCHEM_MMFF94_ENERGY>
47.3192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342733014011310264
12382932 28 18340198605365437648
12932764 1 17749393650183487261
13083527 12 17838585080035470899
13140716 1 18410578405100515289
14178342 30 18343014463345155683
15375462 189 17967537852313983192
16945 1 18339082579731125389
17804303 29 17836083364934265538
17834072 14 18196346273862561045
17990270 104 18411144657640732556
19786989 88 14996869695831630252
20645477 70 18120933073680256591
20653091 64 18188488094149823000
20715346 28 17561082505454567663
21501502 16 18337957895416117557
21501925 9 18340477984540499947
22112679 90 18333729091721768080
232386 152 18114458972810470386
2334 1 18266465489041201141
23388829 49 18125986394138790735
23419403 2 17476021069347938881
23552423 10 18189628304903591669
23557571 272 17703789249479698947
23559900 14 18200031733965444446
2748010 2 17616822028803644949
6338986 31 18340474668942175391
7364860 26 18198631118912509108
81228 2 18338515223220282377
81539 233 17683237328346694460

> <PUBCHEM_SHAPE_MULTIPOLES>
284.97
5.23
2.24
1.26
1.81
0.56
-0.43
-1.89
-0.34
0.58
0.32
-1.28
-0.32
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.681

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044429: 4-amino-5-methoxy-N,2-dimethylbenzenesulphonamide

Structure for CHEM044429: 4-amino-5-methoxy-N,2-dimethylbenzenesulphonamide