ContaminantDB: Showing structure for CHEM060396: 5-(4-Chlorophenyl)-3-{[(4-chlorophenyl)thio]methyl}-1H-1,2,4-triazole

2806990
  -OEChem-09192608363D

32 34  0     0  0  0  0  0  0999 V2000
   -5.6057    2.3636    0.0680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    4.2113   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -2.0103   -0.3063 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -3.1516   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -1.2297    0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -2.6520   -0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.3002    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -2.6051    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -0.5586    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -1.4888    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.2429   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.7801    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.9936   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    1.6837    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -0.0900   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    0.4176    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.4655   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    1.2486    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    1.7970    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.8448   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    2.5106   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -2.1812    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -3.6882    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -4.0570   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    1.1475    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -2.0311   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    2.7243    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -0.4432   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -0.1158    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.0372   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    2.3028    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    2.3878   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2806990

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
4
26
27
16
5
3
20
14
19
23
21
22
7
8
25
6
24
13
9
10
18
11
12
17
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.46
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 0.18
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.33
30 0.15
31 0.15
32 0.15
4 0.3
5 -0.57
6 -0.71
7 0.01
8 0.41
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 donor
3 4 5 7 cation
3 5 6 10 cation
5 4 5 6 7 10 rings
6 11 16 17 19 20 21 rings
6 9 12 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002AD4CE00000002

> <PUBCHEM_MMFF94_ENERGY>
40.2927

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.195

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18050852422601315516
11370993 70 18267018551842886936
12107183 9 18191566749063823328
12173636 292 18268424814298294919
12633257 1 16515398590508307936
12788726 201 17614567372520320054
12925494 130 18122062001856041369
13122387 1 16536515458539164097
13617811 41 18123452033761204397
138480 1 18266177228026374552
13878862 14 17899115154193323245
13965767 371 18041826424523127028
14251764 38 18338796818434906757
14251764 75 18265911305032271697
14468879 13 18117000098521606449
14790565 3 18342182172462246451
14848160 33 10375587053791132409
15338160 23 11033193049064206630
15420108 30 18127103425904278474
17134986 127 18411139147203089922
17810953 82 18338517435133948273
17980427 23 18056447696016420226
18186145 218 18130803264385816162
18335252 114 18122618358722537165
18681886 176 18269829835381767586
19930381 70 18409727400233188089
20567600 299 18124588691548461877
20715895 44 18267295435826625377
21344244 78 17538826002270667835
21524375 3 18335140881895433763
21860390 5 18199470965402054246
21864079 5 18192432098335440640
22749437 52 18337668719256862676
23558518 356 18337099185203862762
23559900 14 18202286887826828028
238 59 18339377317603438448
328310 1195 17825644700508882405
345986 75 17172909641176040986
474 4 18186804664527775987
484985 159 13675935887040272726
49207404 50 18041292061581760947
5048184 11 18264775530868501820
5104073 3 18335423409940570355
526903 126 17979639257677684536
5939293 188 18339078181921861238
6328613 192 18189898789956082916
6443956 14 18265616477006914876
7808743 9 17977105991847137840
7832392 63 18411133632803075230
9981440 41 17905319985928779418

> <PUBCHEM_SHAPE_MULTIPOLES>
424.82
9.63
4.39
1
11.21
1.54
0.09
5.93
0.15
-3.11
-0.03
-0.84
0.14
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.509

> <PUBCHEM_SHAPE_VOLUME>
244.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060396: 5-(4-Chlorophenyl)-3-{[(4-chlorophenyl)thio]methyl}-1H-1,2,4-triazole

Structure for CHEM060396: 5-(4-Chlorophenyl)-3-{[(4-chlorophenyl)thio]methyl}-1H-1,2,4-triazole