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Showing structure for CHEM060624: 2-[6-(4-Chlorophenoxy)-3-pyridyl]-4-methyl-1,3-thiazole
2746092 -OEChem-09192612203D 31 33 0 0 0 0 0 0 0999 V2000 -6.3014 2.1200 0.2106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 1.9415 -0.4546 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -1.7637 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -0.3732 0.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 0.0621 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 -0.2812 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 0.2837 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -1.6553 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -1.2736 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 0.4866 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -2.1718 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 0.5272 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 -0.8637 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 1.7820 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 -0.0409 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -0.3196 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 -0.4847 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 0.6036 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 0.4385 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 0.9827 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -2.3415 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 -3.2400 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 1.6068 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 2.6175 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4730 0.7658 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 -0.6728 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1249 -0.6441 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -0.6110 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -0.9051 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 1.0190 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 0.7242 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2746092 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 5 3 11 12 4 13 14 2 6 10 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 0.05 11 -0.15 12 0.16 13 0.08 14 -0.11 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.18 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 4 -0.57 5 -0.62 6 0.05 7 0.33 8 -0.15 9 0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 5 2 4 7 10 14 rings 6 13 16 17 18 19 20 rings 6 5 6 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0029E6EC00000001 > <PUBCHEM_MMFF94_ENERGY> 54.5135 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18041288737519536897 11089746 13 17632572764815406152 11315181 36 16702301277852980457 117890 112 18343018904594378176 12236239 1 17917709080849900943 12596602 18 17240768418743961064 13103583 49 12252181827796897031 13167372 99 18411136918389694776 13544653 18 9871477529581116642 13583140 156 16226593178439121711 13631057 29 18129090299192248463 13668630 136 8286199465562106208 13675066 3 17530965799770152998 13740256 8 9151167662488855181 13785724 45 17976816485635447298 14251718 22 11959731573114779664 14350574 20 10159691396152608875 14576447 43 9871751282496565092 15183329 4 18343587335158035028 15188451 53 15068914117748200363 15348495 7 17313391174864844800 15537594 2 7853574595479875320 15716309 27 11891330946034325528 15778101 99 18412546509613204455 1601671 61 18409448098578130804 17780758 139 12901544637881347925 17870717 6 13973963204064278909 1813 80 8069749640851546130 18222031 100 8286201600244897326 19489759 90 16128659656199142506 19784866 170 18040433282738816239 19784866 240 8790881891886941131 19784866 34 18410855447607666039 19784866 9 18408322185733652002 200 152 9367353625741407838 20281389 69 18335700572116234112 20621476 66 18410015450783522084 20645477 56 17967529065185396319 20871999 31 14549022070178157139 21033648 29 18337664325616426928 21150785 3 12967122822512713904 21298829 104 18200316511941687929 21774942 28 17131277835559009256 22950370 63 8430325644680370142 23198884 109 15985108488061680297 23402539 116 18060697316746573932 23402655 69 18131347509814737783 23559900 14 16845566548126111418 270888 7 18269556049187580097 2767999 5 18202562878009112344 2838139 119 18343297072261907881 293599 30 18412545413837355270 300161 21 17846777395002755982 3004659 81 11311768454454727095 335352 9 18410292519645721534 34797466 226 14908177598740271088 351380 3 10737285753186271841 474 4 18411420596626313675 5104073 3 18116427227932092800 5385378 56 18336265622097764242 59682541 52 16629974204698038741 59755656 215 18341619170816360526 6328613 192 18337114587768566740 633830 44 18412262852392486614 7226269 152 18202285818522662712 7970288 3 8718827574503696545 9862886 166 12895063050515287277 > <PUBCHEM_SHAPE_MULTIPOLES> 401.48 15.56 2 0.95 3.95 0.07 0.02 9.07 1.76 -0.25 -0.16 -1.04 0.04 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 857.739 > <PUBCHEM_SHAPE_VOLUME> 226.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060624: 2-[6-(4-Chlorophenoxy)-3-pyridyl]-4-methyl-1,3-thiazole
