ContaminantDB: Showing structure for CHEM060392: N1-{4-[(4-Chlorophenyl)sulfonyl]-3-(methylthio)-1H-pyrazol-5-yl}-2-chlorobenzamide

2819268
  -OEChem-09192608303D

40 42  0     0  0  0  0  0  0999 V2000
    4.2897   -4.4968   -1.4938 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    1.7112    0.4414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.3602    1.4963 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    3.0275   -0.0161 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1112    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    1.0303    2.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.5286   -1.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    2.4678   -1.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.6323   -0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    3.1473   -1.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    1.4345    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    1.4509   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -1.0161    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    2.5114   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -0.9637    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -2.1107    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.7103   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -2.0465   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -3.1936   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -0.2925   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -3.1616   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905    0.0588    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -1.6371   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    4.8025   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015   -0.9346    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -2.6303   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -2.2792    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    2.7670   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -0.0950    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -0.1057    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -2.1505    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117   -2.0073   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -4.0549   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -1.9305   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    5.2545    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.9814   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    5.2849   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -0.6778    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632   -3.6772   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768   -3.0527    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2819268

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.71
11 -0.06
12 -0.09
13 -0.01
14 0.34
15 -0.15
16 -0.15
17 0.54
18 -0.15
19 -0.15
2 -0.18
20 0.09
21 0.18
22 0.18
23 -0.15
24 0.23
25 -0.15
26 -0.15
27 -0.15
28 0.27
29 0.37
3 1.37
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.28
40 0.15
5 -0.65
6 -0.65
7 -0.57
8 0.3
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 24 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 8 10 11 12 14 rings
6 13 15 16 18 19 21 rings
6 20 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
8

> <PUBCHEM_CONFORMER_ID>
002B04C400000001

> <PUBCHEM_MMFF94_ENERGY>
58.2156

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17830172764175057035
11421498 54 18128827515227284585
11488393 25 18263095438873556394
11513181 2 18127417962785113639
12107183 9 18197509433038458505
12422481 6 18054475167845275890
12553582 1 18191574251474506547
12788726 201 17611474029836721882
13402501 40 18340488850935268871
13533116 47 18271800277094786903
13583140 156 17560223839062053945
13692114 37 17620181470486108018
14251757 5 17828763941518390229
14420673 8 18196098750930145723
14790565 3 17906172107013771188
14863182 85 18117279370502185116
17492 89 18337676416598295755
17818456 19 18059018272666204705
17909252 39 18410301315337972564
1813 80 18187927231423751097
1979834 28 18267858557034952249
20028762 73 17834115625266137807
20600515 1 17769670706104714916
20645477 70 18115851062148120861
20775530 9 18197775492802926798
21197605 99 17683527603721989939
21344244 181 17908728442037110748
21365058 27 17979365483899537524
23379529 103 18196939864113562190
23466295 7 17551524240912199518
23559900 14 18410851028328619343
25222932 49 16413491566859446359
3117164 225 18268719320733367177
314173 41 18337670798047596046
3421961 26 18411138034621775004
3633792 109 18335968832522599517
3737641 26 18271807857132231470
38695281 34 18050005794585419972
4280585 95 18190449472944589874
437815 12 17772750468381824247
4394409 98 14806876929890133358
4461854 278 17399534796728759763
46194498 28 18334857251071766515
6287921 2 18339919432644515971
6669772 16 18124886904835567692
6823239 73 18408598137023619850
9709674 26 18115588287533051947

> <PUBCHEM_SHAPE_MULTIPOLES>
534.53
11.37
5.68
1.34
13.56
0.62
-0.44
-6.69
0.02
-8.71
2.36
-0.73
0.17
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1116.511

> <PUBCHEM_SHAPE_VOLUME>
305.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060392: N1-{4-[(4-Chlorophenyl)sulfonyl]-3-(methylthio)-1H-pyrazol-5-yl}-2-chlorobenzamide

Structure for CHEM060392: N1-{4-[(4-Chlorophenyl)sulfonyl]-3-(methylthio)-1H-pyrazol-5-yl}-2-chlorobenzamide