ContaminantDB: Showing structure for CHEM044400: 4-amino-2,5-dichloro-N,N-dimethylbenzenesulphonamide

117747
  -OEChem-10101915453D

25 25  0     0  0  0  0  0  0999 V2000
    0.7661    2.6804    0.1163 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -2.1808    0.0830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.2984    0.7780 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    0.9241    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -1.5104    1.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.6149   -0.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    0.7118   -0.5011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.0353    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    1.3199    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -1.0409    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -1.7468   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.5486   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.8255    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.5352   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    0.4626   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.0490    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.6044   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -2.0705   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -1.4524   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.3264   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.9548   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.2319   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    2.5390   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -0.0548   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    1.6523   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117747

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.36
12 0.36
13 0.18
14 -0.15
15 0.1
16 0.15
2 -0.18
23 0.15
24 0.4
25 0.4
3 1.45
4 -0.65
5 -0.65
6 -0.85
7 -0.9
8 -0.01
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
6 8 9 10 13 14 15 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>
0001CBF300000002

> <PUBCHEM_MMFF94_ENERGY>
40.5948

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18340501018239248581
12202030 40 17561082488275114375
12524768 44 18272362053588420953
12932764 1 18260548935393783019
13296908 3 18272088335544290307
13538477 17 18040716931064028059
13571099 52 12541255657894417150
14115302 16 18114177476047842594
14817 1 14972881857075909634
15219456 202 18059853999569831682
15775835 57 17168154428977693806
161256 15 18121505910320838785
16945 1 18409163286401255649
17990270 104 18342175621724457919
19765921 60 17604732056579250308
20201158 50 18059574646412616278
20279233 1 18131345310844274915
20645476 183 17749678393841462475
20645477 70 16845570894416542381
20711985 344 17983022150029828896
20871998 22 18340491191718247283
20871999 31 18337403715780542831
21501502 16 18190734431060506825
22721475 48 17916593024686308398
22802520 49 18129670685815423118
232386 152 18189038846380312682
2334 1 18120087540569031609
23552423 10 18115866472279833977
23557571 272 18412823616112355106
23559900 14 17983012255327544758
2748010 2 18264762349993360033
353137 74 18115888337900478228
4369600 1 18188217592983163744
7364860 26 18127413573259392873
74978 22 18410856573015444873
81228 2 18127692625874600977

> <PUBCHEM_SHAPE_MULTIPOLES>
294.58
5.11
2.38
1.29
2.48
0.49
0.07
-1.17
1.14
0.23
0.08
-1.33
-0.38
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.647

> <PUBCHEM_SHAPE_VOLUME>
180

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044400: 4-amino-2,5-dichloro-N,N-dimethylbenzenesulphonamide

Structure for CHEM044400: 4-amino-2,5-dichloro-N,N-dimethylbenzenesulphonamide