ContaminantDB: Showing structure for CHEM060154: 2-({[4-Butoxy-2-(trifluoromethyl)-6-quinolyl]methyl}thio)-1,3-benzothiazole

2821894
  -OEChem-09192603543D

49 52  0     0  0  0  0  0  0999 V2000
    2.3497   -0.5000    1.2975 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.1957    1.9538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524   -0.1545   -0.2252 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -2.2400   -0.6997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5923   -1.5646    1.3649 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.7688   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -1.9453    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -0.6691   -0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.4839   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.5391   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.7273    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.3245   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    3.9651   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.2912   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    2.8845   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    5.1884    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890    0.3174   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -2.7431    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -2.5519    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -1.1161   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.9319   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    6.2474    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534   -1.2162    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.3523    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0088    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -0.4655   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074    0.2635    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269   -0.6919   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5811    0.0311   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0005   -0.4404   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    3.5513   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    4.2505   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.6678   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    3.2635   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    2.5903    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321    4.8931    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    5.6185    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    1.0971   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -3.7138    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -3.3724    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -0.4037   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -2.0579   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    7.1148    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    6.5877   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    5.8576    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675    0.6317    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837   -1.0601   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    0.2218   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181   -0.6154   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  2  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2821894

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
9
51
38
7
79
91
43
82
65
45
35
13
27
70
64
46
39
77
6
67
59
88
84
5
23
8
54
19
68
75
2
31
52
63
16
66
53
55
62
73
20
12
86
61
40
60
21
72
29
11
74
92
3
4
34
57
41
48
42
17
10
22
24
36
28
80
71
76
37
58
93
44
49
90
85
83
69
33
18
32
15
78
25
81
30
50
56
89
14
26
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.29
10 0.08
11 0.31
12 -0.14
14 -0.15
15 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.37
21 0.17
23 1.16
24 0.43
25 0.04
26 0.23
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
33 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.34
6 -0.36
7 -0.62
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 22 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 2 8 24 25 26 rings
6 25 26 27 28 29 30 rings
6 7 9 10 11 17 21 rings
6 9 11 12 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
002B0F0600000001

> <PUBCHEM_MMFF94_ENERGY>
65.9122

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122907530027895406
10299344 5 17095239242109935210
10670039 82 18408884002021396260
10951579 204 18266758896149204580
11059845 2 17615094735128868016
11315181 36 16805323310226936659
12236239 1 17095238121012648942
12390115 104 18341051796244751353
12664476 115 18130784582201238488
12788726 201 18261104145863655699
13914758 101 15339131134335367146
13974486 27 18269842064051049000
14068700 675 18259986011057613981
14118638 360 18260828160098294074
14251764 18 17530681026612240246
14512766 119 18190741921536836548
14856354 85 18335988648442185823
15183329 4 17918279740634187362
15198563 99 18412260602004235981
15328684 2 17532076238364852320
15419008 47 18130785676896030056
155225 5 18195525896661093448
18608769 82 18341611551106988270
19611394 137 17970639699771865243
20721686 56 18263361558872834593
21033648 29 17987222491545458010
21033650 10 18262817172548541362
21772528 278 16984926163613004352
21792961 116 18273501148663912770
21796203 349 18045249208989680129
21859007 373 18201143392314569736
21927370 108 18338248145554008763
22122407 14 15647342901080676660
22224240 67 13984659274469725202
2297311 6 18410856568498898967
23569914 152 16407327314433173116
2747138 104 18336267924289444736
283562 15 18335419011772732675
3383291 50 18335420205141184114
34797466 226 18272092734355478286
4197921 191 18113899343415433898
445580 37 18334582326515956598
469060 322 18339371781755045905
48014 12 17968097473900313796
57527585 21 17982421851536713461
9849439 229 17761772862464684036

> <PUBCHEM_SHAPE_MULTIPOLES>
587.43
22.27
4.97
1.22
31.76
13.13
0.16
-7.13
-2.55
-10.07
0.68
2.04
-0.07
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1253.266

> <PUBCHEM_SHAPE_VOLUME>
332.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060154: 2-({[4-Butoxy-2-(trifluoromethyl)-6-quinolyl]methyl}thio)-1,3-benzothiazole

Structure for CHEM060154: 2-({[4-Butoxy-2-(trifluoromethyl)-6-quinolyl]methyl}thio)-1,3-benzothiazole