ContaminantDB: Showing structure for CHEM044118: Benzenesulfonamide, 4-amino-3,5-dichloro-N-ethyl-2-methyl-

86458
  -OEChem-10101915303D

28 28  0     0  0  0  0  0  0999 V2000
    2.6211    2.4902   -0.7007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -2.8947    0.0997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.0127    1.0597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -1.3468    1.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.1128    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    0.3436   -0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -0.2604   -0.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -0.0539    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    1.1079    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -1.2824    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    1.0410   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.5681   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.1875   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -1.3493    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    2.4204    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -0.5601   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    1.3039   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -2.1970    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.2462   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -1.5903   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.1799   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    2.3703   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    2.8233    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -0.8808   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    0.4452   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -1.2362   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -1.1526   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    0.5825   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
3
6
5
10
4
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.18
12 0.36
13 0.1
14 0.18
15 0.14
17 0.42
18 0.15
2 -0.18
27 0.4
28 0.4
3 1.45
4 -0.65
5 -0.65
6 -0.91
7 -0.9
8 -0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000151BA00000001

> <PUBCHEM_MMFF94_ENERGY>
37.3646

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17167855379111066427
12553582 1 17902806167151206890
13140716 1 18192731127154713976
13294875 104 16734640040860993025
14817 1 15984253003131786313
15852999 172 18043795688117642024
16945 1 18335432239997580872
19837323 101 14996286903298087075
20645477 70 18334577974870300602
21160774 45 17688036726481922235
21639500 275 18336267941617155892
21947302 44 17823674486918732229
22112679 90 17561092427119321321
22802520 49 17894908520940852485
23114952 82 17967813842643629436
2334 1 17977120268423242858
23388829 49 18342739577027436536
23402539 116 18340213986350336262
23526113 38 17968363551223705323
23557571 272 16732990850981993263
23598291 2 18057889034815522150
238 59 18118385461855964719
25 1 17895746306094001341
2748010 2 18047772660820526240
633830 44 18126312885169209236
6338986 31 18196074556840913974
77492 1 17917716803074316603
81228 2 17687463464786491456

> <PUBCHEM_SHAPE_MULTIPOLES>
315.16
5.61
2.6
1.61
1.79
0.06
0.22
-1.2
2.96
-2.47
-0.04
2.31
-0.1
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.925

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044118: Benzenesulfonamide, 4-amino-3,5-dichloro-N-ethyl-2-methyl-

Structure for CHEM044118: Benzenesulfonamide, 4-amino-3,5-dichloro-N-ethyl-2-methyl-