ContaminantDB: Showing structure for CHEM060328: Ethyl 5-ethyl-2-({[2-(trifluoromethyl)anilino]carbothioyl}amino)thiophene-3-carboxylate

2799316
  -OEChem-09192607073D

43 44  0     0  0  0  0  0  0999 V2000
    0.7095   -0.9706    1.7287 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097    3.2533    0.9624 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -1.8682   -2.4178 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -0.4163   -2.2312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -2.0015   -0.7566 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.5971   -0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    2.2732   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    1.5635    1.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.6392    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -1.9566    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    0.1087    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.3720    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -3.3821    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -1.2558    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    0.5899    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632   -0.2461   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -4.2899    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    1.0888   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    1.7148    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    1.3909    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404   -0.2811   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -1.1151   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    1.3558    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888    0.5199   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    1.5194   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776    0.7968   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -3.5284    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -3.7104    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -1.7117    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    2.4155    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -4.0273    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -5.3344    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -4.2066   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.1828    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.9522    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -0.9257   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    1.9550    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    0.4871   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810    2.3434   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.9166   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -0.0422   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    0.3775   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547    1.4737   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  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
 11 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2799316

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
58
25
12
35
50
66
57
43
36
33
61
56
41
54
39
19
68
22
47
65
55
52
70
42
60
8
20
67
72
44
31
29
40
14
27
38
63
48
3
21
49
11
16
45
71
9
46
24
17
73
59
26
32
6
28
23
15
51
10
69
7
64
2
37
53
30
4
18
34
13
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.14
11 -0.09
12 0.1
13 0.18
14 -0.15
15 0.12
16 -0.14
18 0.81
19 0.5
2 -0.38
20 -0.15
21 -0.15
22 1.16
23 -0.15
24 -0.15
25 0.28
29 0.15
3 -0.34
30 0.37
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.34
5 -0.34
6 -0.43
7 -0.57
8 -0.49
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 10 11 12 14 rings
6 15 16 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
7

> <PUBCHEM_CONFORMER_ID>
002AB6D400000001

> <PUBCHEM_MMFF94_ENERGY>
77.532

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17313399962383509948
10674148 151 17274555247535087816
10759866 29 18265896865056056865
11991303 11 16951710132655460914
12422481 6 17625548878895883569
12553582 1 18201423779863090737
12788726 201 18130793300273115281
13257819 101 15864068806399864102
13402501 40 16486986071965093852
13911987 19 17968393337180891796
14251757 5 17917999381778942761
15537594 2 18342459240248532665
1813 80 17903627493668086882
19319366 153 18408601461391857346
21315764 21 17611142076320189831
22907989 373 18196080050415965213
23559900 14 17415563103897284287
25147074 1 18266465295794170760
2838139 119 16298941082744976508
38570 142 18336559260891251646
57527585 21 16806703197018850127
59755656 520 17968383441734198302
6669772 16 16877661262839911402
6823239 73 16845565444081821154

> <PUBCHEM_SHAPE_MULTIPOLES>
499.24
11.87
3.6
1.89
4.34
3.1
0.8
-5.58
5.98
2.76
-1.23
-0.02
0.53
-3.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1031.761

> <PUBCHEM_SHAPE_VOLUME>
290.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060328: Ethyl 5-ethyl-2-({[2-(trifluoromethyl)anilino]carbothioyl}amino)thiophene-3-carboxylate

Structure for CHEM060328: Ethyl 5-ethyl-2-({[2-(trifluoromethyl)anilino]carbothioyl}amino)thiophene-3-carboxylate