ContaminantDB: Showing structure for CHEM043443: N-chlorobenzenesulphonamide

4374726
  -OEChem-10101915043D

16 16  0     0  0  0  0  0  0999 V2000
    1.8850    1.9655    1.0105 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -0.4693   -0.2289 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -1.9354   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.1130   -1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.2757    1.0293 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1724   -0.2039   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.9106   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.1062    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    1.1230   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -0.8938    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.2208    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    1.6272   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -1.9761    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    1.9903   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -1.5949    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.3862    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  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 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4374726

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.85
3 -0.65
4 -0.65
5 -0.11
6 -0.01
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 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>
0042C0C600000001

> <PUBCHEM_MMFF94_ENERGY>
22.8469

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.322

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18041281070971102401
12326174 3 17632860793891124374
12524768 44 18334574663671814621
12932764 1 18271815618100848343
16945 1 18335426802505634983
19973954 147 18342736286845338505
20201158 50 18412537695749346089
20645464 45 18412256268096494441
20653085 51 17203056166812869321
21040471 1 18041277639191986599
21524375 3 17485351606752069632
23552423 10 17604158029747085875
2748010 2 18187367606181270255
3248919 1 17894631452716534423
369184 2 18202559558247175643
5084963 1 18042128652501769287

> <PUBCHEM_SHAPE_MULTIPOLES>
215.37
3.97
1.69
1.12
0.86
0.1
0.11
0.48
-0.45
-0.69
-0.24
-0.44
0.19
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.433

> <PUBCHEM_SHAPE_VOLUME>
130

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043443: N-chlorobenzenesulphonamide

Structure for CHEM043443: N-chlorobenzenesulphonamide