ContaminantDB: Showing structure for CHEM060878: 3-(Trifluoromethyl)pyridin-2-yl 3-fluorobenzenesulfonate

2747415
  -OEChem-09192615413D

28 29  0     0  0  0  0  0  0999 V2000
   -0.7159   -1.4474   -0.0667 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    2.8393   -0.0824 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    2.1954   -1.2410 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.3167    0.9257 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711    0.9338    1.8854 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -0.2799   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -2.0814    1.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.2388   -1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -1.8326    0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -0.5833   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    0.5208    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.5339    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081   -0.1609    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -0.3163   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.2223    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    1.9359   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.5283    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    0.3731   -1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.7953   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -1.1025    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -2.0839    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -0.3497    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -0.6286   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    1.0068    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    0.5827   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    1.3324   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -1.3588    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -3.1325    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  2  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 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2747415

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
14
3
10
6
12
5
4
9
8
13
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.49
10 -0.01
11 -0.14
12 0.39
13 -0.15
14 -0.15
15 -0.15
16 1.16
17 0.19
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.16
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
4 -0.34
5 -0.19
6 -0.27
7 -0.65
8 -0.65
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 10 13 14 17 18 19 rings
6 9 11 12 15 20 21 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>
1

> <PUBCHEM_CONFORMER_ID>
0029EC1700000001

> <PUBCHEM_MMFF94_ENERGY>
34.8855

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17917705803858464759
10366900 7 17168137902376184951
10382601 240 17896306078020024216
10906281 52 18411428310930948186
11045977 3 18040726861608704571
11545043 162 16950287273923577561
11640471 11 17988643029648860679
12236239 1 17917705778273134415
12403259 415 17894627046428177133
12507557 5 18409164398739704683
12633257 1 18188196680819197626
13134695 92 18338790135608115156
13140716 1 18264203780911686842
13583140 156 18113899351641936955
14004511 7 18131912650291176567
14790565 3 17974009754645998892
15081414 286 18410858725047079396
15295992 7 18261118495011904691
1601671 61 18408886252821395900
18186145 218 18410573976746444727
18219364 16 18114177527988194879
18785283 64 17968667141314122964
192875 21 18131066013474058025
21033648 144 18338788013609493109
21033648 29 17676475138852331877
21033650 10 16128114294210599707
21478907 32 17761488098270674058
21524375 3 18412261757492258871
22094290 62 18411416232760134286
23184049 59 18411136909430261238
23402539 116 17418086581635078050
23557571 272 14405182872326562931
23559900 14 18412539917007470266
3472631 163 16343701006952573617
34934 24 18411127061798310130
350125 39 18264494068766240867
351380 180 18335414643511268381
4409770 3 15318887656352311703
474 4 18342458119294047919
5104073 3 18336542819634993938
57724786 102 18334305274570272413
5895379 119 16486710085866949096
633830 44 18202292372605826471
7164475 11 17912912074494921246
7832392 63 18341888653927901742
81228 2 15447724065203094731
84936 182 17914045671431343208
9971528 1 18130783426586061974
9981440 41 17479148204718035832

> <PUBCHEM_SHAPE_MULTIPOLES>
384.34
9.54
2.47
1.27
3.93
0.85
0
1.69
-0.9
-2.7
0.03
1.74
0.06
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.501

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060878: 3-(Trifluoromethyl)pyridin-2-yl 3-fluorobenzenesulfonate

Structure for CHEM060878: 3-(Trifluoromethyl)pyridin-2-yl 3-fluorobenzenesulfonate