ContaminantDB: Showing structure for CHEM014648: 4-Methylbenzenesulfonamide

6269
  -OEChem-09292107123D

20 20  0     0  0  0  0  0  0999 V2000
    2.1454    0.0002    0.1033 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.2599    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -1.2596    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.0003   -1.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    0.0000    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -0.0003   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.2080    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -1.2080    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.2078    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -1.2081    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.0004   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    2.1605    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -2.1603    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    2.1553   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -2.1558   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.8808    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.8801    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -0.0004   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8613   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.8605   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6269

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.45
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
19 0.42
2 -0.65
20 0.42
3 -0.65
4 -0.98
5 -0.01
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000187D00000001

> <PUBCHEM_MMFF94_ENERGY>
8.1693

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410862074931945475
12524768 44 18201442514209450132
12897270 3 18412548708050767711
12932764 1 18410577283728532503
14325111 11 18410852153341090497
15310529 11 16732701662143727109
15775835 57 18408605863827897816
16945 1 18410858758990079763
18186145 218 18272373049037228857
193761 8 17546161905533475553
20201158 50 17988928864043769966
20645464 45 18131063861637140848
20645476 183 17823150049742291223
21028194 46 18334292020374387095
21040471 1 18337111159439788629
23402655 69 18195507218502022805
23463225 33 18261951838873736555
23552423 10 18117560840856477797
2748010 2 18197496431412388509
369184 2 18411693292425912827
5084963 1 17822572694483895840
7364860 26 18341891875327453562
8030462 33 18261398836132936614

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
5.07
1.38
0.85
1.14
0
-0.23
0
-0.11
-0.09
0.16
-0.61
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.179

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014648: 4-Methylbenzenesulfonamide

Structure for CHEM014648: 4-Methylbenzenesulfonamide