ContaminantDB: Showing structure for CHEM064864: 5-Acetamido-2-methylbenzenesulphonyl chloride

83630
  -OEChem-09222620103D

25 25  0     0  0  0  0  0  0999 V2000
    3.5116   -0.6364    1.6907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.9357   -0.1781 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256   -0.2604   -1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -2.3598   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    0.8649    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.8113   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -0.0551   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.3386   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.0950   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.7719   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    2.0154    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    1.2987    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    2.1365   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -0.3106    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -1.4180    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -1.8580   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    3.1010    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    1.8921    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    3.1980    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    1.8499    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    2.0912   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -1.8236   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -1.9848   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247   -0.9942    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -2.0861    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83630

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
8
3
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.57
15 0.06
16 0.15
17 0.15
18 0.15
2 1.49
22 0.37
3 -0.65
4 -0.65
5 -0.57
6 -0.55
7 -0.01
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
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>
2

> <PUBCHEM_CONFORMER_ID>
000146AE00000001

> <PUBCHEM_MMFF94_ENERGY>
34.9972

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335137592034426529
10618630 7 18338800013737522702
10980938 120 18339082712700869309
11132069 177 18341046316193451249
11471102 20 18410855511694370701
11543360 7 15719401667433867023
12032990 46 18411986853630550439
12346645 6 18339923839286080540
13296908 3 18409729582228957581
13675066 3 17775001284858417011
14178342 30 18197490719448822072
14251717 144 18411980303679050871
14252887 29 18273217486715236258
14289901 80 15267055909292638671
15442244 35 18340773650337368777
15536298 74 18271809063616855077
15848700 24 18412539907705002301
16945 1 18411978031736160380
18186145 218 17894345588430816821
20281407 28 18341052930226861195
20281475 54 18410296865466815943
20559304 39 18410575067994880198
20645477 70 18337105765462291263
20871998 22 18340485565163162474
21267235 1 18340498832343721583
21501502 16 18410864234910430001
21501925 9 18412255151415455993
221490 88 18192440877349255803
2255824 54 18262241135191491668
22959321 4 18410857685480377355
23463225 33 18412829070836716013
23532345 42 18342171163638198970
23559900 14 18196369217720540910
2748010 2 17977397345179459934
5104073 3 18410858802435729769
5902787 121 18261105287871509275
7364860 26 18270683181285669936
81228 2 18120946005299043408
81539 233 18044375152589997284

> <PUBCHEM_SHAPE_MULTIPOLES>
291.82
7.65
2.1
0.89
7.07
0.43
-0.24
-3.04
-0.63
-0.97
0.08
-0.98
-0.19
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.514

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064864: 5-Acetamido-2-methylbenzenesulphonyl chloride

Structure for CHEM064864: 5-Acetamido-2-methylbenzenesulphonyl chloride