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Showing structure for CHEM060551: Ethyl 5-({[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio}methyl)isoxazole-3-carboxylate
2744265 -OEChem-09192610443D 30 31 0 0 0 0 0 0 0999 V2000 -1.3624 -0.0633 -1.1904 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 0.5182 -1.6295 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0089 0.8299 -0.2397 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -1.9318 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.9344 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -1.2509 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -1.9834 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 0.0521 0.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 0.2653 0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -0.6464 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -0.4085 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 0.1664 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 -0.7254 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -0.4035 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 1.3158 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 0.1574 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 2.8131 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 0.5187 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5503 -0.1582 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 -1.2834 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 0.4439 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 1.2364 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 0.8011 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 1.0446 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2749 3.1422 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 3.3441 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8086 3.1044 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1250 0.2350 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2528 -1.2032 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 -0.1131 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2744265 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 74 31 17 52 140 113 117 25 55 65 135 54 46 21 63 60 68 102 125 40 112 64 136 114 134 105 138 108 59 80 72 126 124 94 77 44 83 7 128 120 104 141 97 57 19 51 75 47 116 48 86 32 50 35 122 13 123 96 20 88 15 130 137 115 36 101 70 30 43 3 107 67 11 16 82 90 103 118 84 127 5 93 23 73 26 66 89 45 69 39 78 79 81 14 53 24 18 61 56 62 71 99 139 2 87 111 12 6 92 110 91 29 119 100 10 142 28 85 98 129 41 143 132 144 49 133 22 121 9 58 34 106 4 8 37 27 76 38 131 109 95 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.29 10 -0.04 11 0.41 12 -0.15 13 0.2 14 0.81 15 0.28 16 0.43 18 0.43 19 0.23 2 -0.08 22 0.15 3 -0.29 4 -0.02 5 -0.43 6 -0.57 7 -0.41 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 19 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 8 9 16 18 rings 5 4 7 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0029DFC900000001 > <PUBCHEM_MMFF94_ENERGY> 13.5472 > <PUBCHEM_FEATURE_SELFOVERLAP> 37.021 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17749107828990088296 10354089 29 18202282485495950851 10411042 1 17907297655667329438 10638233 991 17846779624175640409 11796584 16 13326563069200383060 11858739 19 10375871883290100124 12236239 1 17918272039424710423 125118 31 18409166576225456657 12516196 113 17967816033646870077 12730499 353 18261393317327275826 13073987 5 17894908465501831913 13177829 20 18411142450781987955 13955234 65 18189326893232447618 14251732 16 18335703875204391755 14251764 75 17755027728860649332 14461889 52 17603872229743310843 15048467 5 18342174474957822245 15183329 4 14620521120429396756 15188451 53 13117992314517637244 15475509 35 16081914946790964042 155225 6 17899985125674211172 16079462 125 17749378252804852773 1768 4 18337675333617879184 17834072 8 13183020722181954181 20157964 124 18412545405970081266 20281389 69 18259982660771904916 20645477 70 18265049124422345347 20735858 18 15357694193098697944 21130935 74 17749670689055191251 21150785 3 17917987304773745629 21521721 280 18410858767511650939 220451 1 17060334111651379623 22079108 93 17821445772454172482 22224240 67 18040714783933879643 23035841 295 16056878009974016127 23081809 10 17632567245581996767 23402539 116 11671768357362303369 23402655 69 18059569226680846982 23557571 272 16733829670742700390 28498 318 9583527507873150313 2916195 48 18040428897577278428 29717793 49 17417813911905664510 3004659 81 16486980540711750902 34797466 226 18202570561573580348 3545911 37 18260268525294973327 4073 2 18334016128855804795 4340502 62 17095237017200429026 445580 126 18342165696999724720 445580 37 15267073514996478169 5104073 3 17459458953725867137 5312510 48 18129657638333240440 542803 24 17489866025385896423 543368 44 18060133284139945881 59682541 35 17604153721847467289 59682541 52 17489325083583827212 621550 34 18041836216874378462 6438161 24 12823024088937013564 > <PUBCHEM_SHAPE_MULTIPOLES> 370.01 20.35 1.7 1.05 8.54 0.48 0.21 9.32 -3.38 -4.13 -0.07 1.73 0.09 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 725.666 > <PUBCHEM_SHAPE_VOLUME> 224.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060551: Ethyl 5-({[5-(methylthio)-1,3,4-thiadiazol-2-yl]thio}methyl)isoxazole-3-carboxylate
