ContaminantDB: Showing structure for CHEM044567: 3,4-dichloro-N-(5-chloro-2-hydroxy-4-nitrophenyl)benzamide

12097765
  -OEChem-10101915523D

29 30  0     0  0  0  0  0  0999 V2000
   -3.9102   -2.5721    0.3203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -1.8780   -0.8055 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    1.1067    0.1367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    2.7032   -0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.8118    0.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0518    1.1341   -0.2151 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9604   -1.0392    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    0.4192   -0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    0.0735   -0.0621 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2172    0.3332   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    1.4784   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.2090    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -0.9093    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.6129    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.1349   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    1.3786   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.0091    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.1073   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.0765    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -0.7197   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    1.4640    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    0.5660    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    1.3423   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.8317    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    2.2913   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -2.1091   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    1.7971    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    2.4671    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    2.7023    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
12097765

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
9
5
3
7
10
6
8
2
14
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.12
11 0.08
12 0.09
13 -0.15
14 0.54
15 0.13
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 -0.15
22 0.18
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.18
4 -0.53
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
6 10 11 13 15 16 17 rings
6 12 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00B898E500000001

> <PUBCHEM_MMFF94_ENERGY>
79.0222

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339632461006465936
10411042 1 17976260463733156555
10968037 39 18408603678069332805
11045977 3 18341330071565661547
11315181 36 17846500344290668985
11524674 6 16702302360422545391
12107183 9 17615118889528814730
12166972 35 17675929793880277276
12236239 1 17458341935721305945
12516196 113 18202562899383845369
12730499 353 18273217521697154898
12916748 109 18408603648178777896
13073987 5 17988925527434553376
13081056 2 18412261723111252448
13402501 40 18412544322894426672
13533116 47 16988847142810795198
1420 363 18335706039551300331
14341114 176 18411142424363337532
14933364 13 18412266138184502548
15196674 1 18410855494503769946
15961568 22 18114465660660964300
17844677 252 18341901757925953744
18222031 100 17385445414738731124
18335252 98 18339366361105287074
200 152 17775283854703635153
20645477 70 17988366971359412822
21267235 1 18335709364552436603
221357 26 18343582915557864776
2297311 6 18410863135282335677
23035841 295 18334295353121517235
23402539 116 18334289907145190359
23557571 272 18342179929619282781
23559900 14 18411694417570545249
3004659 81 18336830802109629842
335352 9 18408882954613703365
34797466 226 17988933288329771892
34934 24 18335132086493196323
350125 39 18411699902760785688
351380 180 18410292523513290600
3545911 37 18411418419067344992
4073 2 18187932824057103578
4214541 1 18411982425282021304
4325135 7 18409730686040970660
5104073 3 18342736287377809770
59755656 215 18336548222619760918
59755656 520 17095238137670324994
67856867 119 18042690679132759164
7495541 125 17560796671518672426
77779 3 18412545409995912696
9996256 80 18413670201579789762

> <PUBCHEM_SHAPE_MULTIPOLES>
424.92
16.32
2.23
0.69
4.79
0.22
0.01
0.8
0.89
-0.55
0.08
0.32
0.04
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.172

> <PUBCHEM_SHAPE_VOLUME>
242.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044567: 3,4-dichloro-N-(5-chloro-2-hydroxy-4-nitrophenyl)benzamide

Structure for CHEM044567: 3,4-dichloro-N-(5-chloro-2-hydroxy-4-nitrophenyl)benzamide