ContaminantDB: Showing structure for CHEM059674: 2-{[1-(2-Chlorophenyl)-1H-imidazol-2-yl]thio}-3-nitropyridine

2805532
  -OEChem-09182619073D

31 33  0     0  0  0  0  0  0999 V2000
   -0.9461   -0.7026   -2.1956 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    0.4624    1.5607 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -3.2759   -0.1684 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4604   -2.0857    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.4468   -0.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    2.8255    0.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.3199    0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -2.1884    0.3176 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2757    0.3345   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.6475    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.5822   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.7187   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    0.2831    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    3.4136   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    0.2099    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -1.8232   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -0.8216    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.0339    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   -1.8747    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -1.1461   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -0.0269   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.1721   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063    2.6986   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    1.0949    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    4.4052   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -2.6528   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642   -0.8619    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296   -2.7349    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -2.0859   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -0.0903   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342    2.0747   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2805532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
6
30
64
61
5
22
29
50
62
49
25
26
59
60
63
7
35
45
56
48
43
38
3
11
58
16
36
46
57
55
41
37
33
8
42
27
54
34
9
47
39
52
51
28
4
53
32
23
24
40
44
31
14
1
13
10
17
18
20
19
12
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.24
11 -0.3
12 0.18
13 -0.15
14 0.08
15 0.41
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.16
20 -0.15
21 -0.15
22 0.16
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
4 -0.52
5 0.33
6 -0.57
7 -0.62
8 0.91
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 anion
1 4 acceptor
1 7 acceptor
3 5 6 10 cation
5 5 6 10 11 14 rings
6 7 15 18 20 21 22 rings
6 9 12 13 16 17 19 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>
1

> <PUBCHEM_CONFORMER_ID>
002ACF1C00000002

> <PUBCHEM_MMFF94_ENERGY>
86.5084

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335974320277584669
10616163 171 18339081471481506180
12011746 2 18343300354059618215
12054548 360 18412260610229244448
12553582 1 18337382829312176307
12596599 1 17845392040311209623
14223421 5 18338235938455288102
14251751 93 18268713810136864950
14787075 74 18042974348626312750
15209289 33 18270401735972492203
16945 1 18196080050077582008
17349148 13 17894627029374895698
17492 54 17898854818586635692
1813 80 18337680822654271973
19930381 70 18263927803050016106
20291156 8 18413389860252938173
20645476 183 17470438539364681969
20691752 17 18267569389887800056
221490 88 18266465308911141554
23402539 116 18260543429419984176
23419403 2 13780215012769621945
23559900 14 18265886952883395960
238 59 17254222163448986671
2871803 45 18410568491930594638
3323516 105 18411420656460378882
3737641 26 18340502079128299562
6287921 2 17912360132478823545
9709674 26 18122900924035248294

> <PUBCHEM_SHAPE_MULTIPOLES>
426.81
7.14
3.35
1.34
1.66
1.11
-0.29
-2.9
0.07
-0.13
-0.45
-0.54
-0.13
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.203

> <PUBCHEM_SHAPE_VOLUME>
238.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM059674: 2-{[1-(2-Chlorophenyl)-1H-imidazol-2-yl]thio}-3-nitropyridine

Structure for CHEM059674: 2-{[1-(2-Chlorophenyl)-1H-imidazol-2-yl]thio}-3-nitropyridine