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Showing structure for CHEM060887: N2-[2-(tert-Butylthio)ethyl]-4,6-bis(4-fluorophenoxy)-1,3,5-triazin-2-amine
2799279 -OEChem-09192615463D 52 54 0 0 0 0 0 0 0999 V2000 -6.1835 0.1204 0.8540 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -2.0195 0.2881 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 2.0617 0.2129 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 -2.2827 -0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 2.3425 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 0.0369 -0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 1.2329 -0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 -1.1662 -0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 0.0300 -0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9292 0.2777 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5275 -1.1248 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6939 1.0772 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9612 1.0101 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5771 -0.8358 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -1.1632 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 0.0344 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -1.0907 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 1.1530 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -2.2168 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 2.2722 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -2.1620 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -2.2063 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 2.2109 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 2.2638 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -2.0950 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -2.1395 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 2.1395 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 2.1925 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -2.0838 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8855 2.1303 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3536 -1.7414 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6156 -1.0546 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1694 -1.6665 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2780 2.0838 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6776 0.5770 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7461 1.1959 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6254 0.3967 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9924 1.2959 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 1.9362 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 -1.7899 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 -0.2810 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -1.7630 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -1.7758 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 0.9415 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -2.1707 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -2.2497 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 2.2181 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 2.3123 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 -2.0506 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -2.1297 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 2.0900 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 2.1843 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 16 2 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2799279 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 17 38 22 28 9 46 15 58 29 57 26 43 34 60 48 23 47 41 51 8 39 52 53 10 35 4 7 20 62 12 50 42 21 55 49 37 6 59 40 33 44 36 56 54 24 11 2 45 18 13 14 31 27 19 25 61 16 30 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.46 10 0.23 14 0.23 15 0.37 16 0.72 17 0.7 18 0.7 19 0.08 2 -0.19 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.19 30 0.19 4 -0.17 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 52 0.15 6 -0.87 7 -0.62 8 -0.62 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 6 donor 4 10 11 12 13 hydrophobe 4 6 7 8 16 cation 6 19 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 7 8 9 16 17 18 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> 3 > <PUBCHEM_CONFORMER_ID> 002AB6AF00000001 > <PUBCHEM_MMFF94_ENERGY> 93.9933 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122907526223713974 10675989 125 18267586990854800464 12741549 16 17488453084752937818 13533116 47 18342738516107282561 15119646 104 18341890801390216973 15183329 4 17203616995400605809 15721738 202 18272088275303784320 1577012 14 18060423517778527185 16112460 7 18412266160166215667 16120349 18 18342734122883025313 20691752 17 17458910336621592272 20721686 56 18334860528864744257 20905425 154 18412546535873365622 21792934 111 18410003304911284729 23081809 10 17989203755821858167 25147074 1 18201709700547755983 255183 451 17771636655019849246 3178227 256 18334575702817303339 3411729 13 18337390543110297996 350125 39 18410855425816175701 397830 11 18114191886691938267 4073 2 18042691774829265987 4093350 32 18131354111301044175 4112364 45 17060041680070626880 5104073 3 18410016568218863555 513532 50 17346599720785516772 5385378 56 18409727382709843025 6086070 43 17274538853856019707 > <PUBCHEM_SHAPE_MULTIPOLES> 575.03 21.73 3.46 1.19 57.32 0.19 -0.15 1.72 -3.12 -7.35 -0.1 -0.33 0.1 -0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1209.12 > <PUBCHEM_SHAPE_VOLUME> 330 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060887: N2-[2-(tert-Butylthio)ethyl]-4,6-bis(4-fluorophenoxy)-1,3,5-triazin-2-amine
