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Showing structure for CHEM059803: 2,6-Bis(2,2,2-trifluoroethoxy)-3-{[3-(trifluoromethyl)-2-pyridyl]thio}benzonitrile
2824467 -OEChem-09182621553D 40 41 0 0 0 0 0 0 0999 V2000 1.6434 1.3482 -1.4626 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 -0.0571 -0.6126 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -0.7508 -1.4872 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 1.2326 -1.9678 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -2.3370 0.0474 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -4.0008 -0.9305 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -3.4109 1.0963 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8377 -1.1722 0.1326 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1434 -0.0005 -1.1638 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7292 0.6757 0.8725 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 -0.8798 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 0.8999 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 1.9343 1.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -2.0293 1.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 0.0893 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 1.1765 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -0.0128 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 0.9723 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 2.1616 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 2.0596 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 1.4039 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 0.9293 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -1.9814 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 0.8517 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 1.0036 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 0.3489 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -2.9442 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 1.5426 2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1880 0.0857 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -1.1287 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 1.9897 2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 3.0184 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 2.8403 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -1.6347 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -2.4931 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 0.3589 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 1.8738 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 0.6480 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 1.6102 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 2.4179 3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 8 29 1 0 0 0 0 9 29 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 31 2 0 0 0 0 14 30 3 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 29 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 28 2 0 0 0 0 25 38 1 0 0 0 0 28 31 1 0 0 0 0 28 39 1 0 0 0 0 31 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2824467 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 64 9 107 50 91 86 46 52 76 40 37 33 43 98 80 57 105 61 72 47 65 70 92 49 99 108 81 102 21 103 59 68 19 17 89 104 41 36 84 44 63 55 77 93 28 96 25 73 74 106 24 87 7 15 27 23 3 35 83 69 100 109 29 97 56 48 39 60 31 20 88 13 67 51 58 85 71 34 11 26 12 42 18 54 8 82 90 75 101 66 32 94 22 14 79 10 78 6 38 62 95 16 30 4 45 2 5 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.2 10 -0.34 11 -0.36 12 -0.36 13 -0.62 14 -0.56 15 0.08 16 0.1 17 0.07 18 0.08 19 -0.15 2 -0.34 20 -0.15 21 0.41 22 -0.14 23 0.28 24 0.28 25 -0.15 26 1.16 27 1.02 28 -0.15 29 1.02 3 -0.34 30 0.48 31 0.16 32 0.15 33 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 6 13 21 22 25 28 31 rings 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 002B191300000001 > <PUBCHEM_MMFF94_ENERGY> 77.8605 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18411984676546679828 10366900 7 18412832377903843073 10906281 52 17968673682622959669 11963148 33 18187640345242837891 12166972 35 13326588349636648104 12236239 1 15410898478888953737 12596602 18 17203608220613407305 12788726 201 17458340819278683773 13140716 1 18116995692291777141 13402501 40 18408045099896960918 13533116 47 18271244920210963395 13617811 41 18259983773696430125 13692114 37 18268983353674127063 13726171 33 17607274178797041612 14863182 85 18334581230566118871 17349148 13 18113613521678852621 1813 80 8142095285465869425 18681886 176 18115314504600487308 21033648 29 18199181970196142440 21285901 2 17895472523356375541 22182313 1 17970051276382787021 22956985 138 17680973116193965146 23559900 14 18334582364711908085 4093350 32 18059582330963748371 4340502 62 17989200486592233397 465052 167 17385439934028574041 5104073 3 18340489946868659609 5265222 85 18337396063203583268 57527295 17 17557456230818759900 59755656 215 18407759222784428943 81228 2 17691956481773109010 > <PUBCHEM_SHAPE_MULTIPOLES> 554.65 12.83 3.13 1.79 17.97 3.6 0.64 -2.54 -0.46 -1.96 0.11 -1.98 -0.72 1.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1179.647 > <PUBCHEM_SHAPE_VOLUME> 312.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059803: 2,6-Bis(2,2,2-trifluoroethoxy)-3-{[3-(trifluoromethyl)-2-pyridyl]thio}benzonitrile
