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Showing structure for CHEM060892: 2-{[4-(Tert-Butyl)phenyl]thio}but-2-enedioic acid
5713102 -OEChem-09192615533D 35 35 0 0 0 0 0 0 0999 V2000 1.3227 -1.1327 -1.7832 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -1.9968 0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -1.3881 1.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 2.7758 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 1.0274 1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 0.4084 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 0.0178 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 0.5143 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1314 -0.6654 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 1.7631 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -1.1702 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 0.8744 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -1.5249 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.5197 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 -0.6799 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -0.4064 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 0.8524 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 -1.2981 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 1.5090 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 0.8342 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -0.4412 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 1.2442 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 -1.6444 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 -0.3880 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 -0.7925 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 1.9909 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 2.5946 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 1.7591 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -1.8427 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 1.8159 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -2.4648 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.1907 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 1.4736 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 -2.5737 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 3.2610 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 34 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5713102 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 10 8 7 6 4 5 14 11 12 13 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.2 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 0.12 17 -0.14 18 0.71 19 0.71 2 -0.65 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 35 0.5 4 -0.65 5 -0.57 6 0.14 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 18 anion 3 4 5 19 anion 4 6 8 9 10 hydrophobe 6 7 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00572CCE00000001 > <PUBCHEM_MMFF94_ENERGY> 64.6687 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.714 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17603310361963417708 10498660 4 16702300186873355904 10670039 82 16773531996345393344 11132069 177 17530966903877428467 11796584 16 14562829776102199233 12363563 72 13117994492108124500 12507560 40 18040990709511858340 12553582 1 14851610951053956255 12633257 1 18041547148622016952 12670546 177 12246810726374974369 12670546 56 18260265231466247631 12892183 10 18114470011039905761 13533116 47 17968097465647781027 13675066 3 17603590707785690391 14178342 30 17750242576113095787 14251764 38 18198906899032078561 14341114 328 18262797492433560008 14787075 74 18059855117000053719 15210252 30 16630537249483599824 15238133 3 17346604023815331202 15342168 16 18131354137054920077 15527383 91 18260544486119166822 15537594 2 12396599411398019265 15880784 105 18407762534452361563 1813 80 16914559644718399158 18186145 218 17630904702760489231 19784866 240 11963657907462440116 19862831 5 13614527354594777367 20374829 77 8862952649482887613 20626108 58 14201969011429852233 21065199 12 18187366523554008449 21503847 285 18413112745211293484 21756936 100 17904201778646707804 21864079 5 18131356275843313425 235170 7 12103559745574517649 23559900 14 17844540902700934399 3060560 45 13254796802736250084 31174 14 18260825973579606356 474 4 17846502487263169167 49207404 50 18113344106437188803 4990 188 11239994534348174407 5104073 3 18335710412350104777 5161694 15 12967136029278867844 633830 44 17702957937321916797 76465 3 12324238416511913865 7808743 9 17984982854546443536 960060 61 8070022255468551595 > <PUBCHEM_SHAPE_MULTIPOLES> 371.38 10.09 2.05 1.54 3.36 0.67 -0.16 3.92 -3.35 -2 -0.09 -0.04 -0.13 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 757.211 > <PUBCHEM_SHAPE_VOLUME> 217.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060892: 2-{[4-(Tert-Butyl)phenyl]thio}but-2-enedioic acid
