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Showing structure for CHEM060555: 4-{2-[2-(Methoxycarbonyl)-3-thienyl]hydrazino}-3-methyl-4-oxo-2-butenoic acid
5714434 -OEChem-09192610503D 31 31 0 0 0 0 0 0 0999 V2000 -4.2101 1.7132 -0.3698 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -1.8915 0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0165 -1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -1.2085 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -1.4095 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 0.7154 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -0.0743 0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 0.3128 0.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 0.7775 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1822 0.3847 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 2.1803 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 2.8135 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 0.2857 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -0.2174 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -0.9211 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 1.6855 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -0.5782 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -0.3072 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 -3.2445 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 -1.0735 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 2.7173 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 0.9377 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 3.8695 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1697 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 2.3249 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 1.6908 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.5684 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -3.8807 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -3.5618 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 -3.3382 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -1.2884 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 18 1 0 0 0 0 5 31 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 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> 5714434 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 87 81 24 126 26 86 120 85 160 74 43 69 145 102 143 35 82 155 50 103 3 131 66 106 121 59 150 164 63 167 27 122 23 17 52 172 16 156 108 132 153 6 125 137 124 161 14 44 30 148 38 61 163 10 110 80 75 40 15 111 28 5 104 79 90 128 136 18 140 113 51 13 9 4 58 171 112 109 152 169 89 57 29 142 73 8 95 159 83 130 20 68 100 55 115 147 49 78 149 157 129 11 92 19 94 158 62 22 45 162 97 107 70 99 39 25 166 65 12 48 101 168 2 154 67 114 117 72 41 119 127 33 7 135 105 170 165 133 32 64 93 31 139 56 53 34 144 151 134 36 141 88 77 138 37 21 123 42 46 91 118 76 146 98 60 84 116 47 96 71 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.08 10 -0.05 11 -0.15 12 -0.11 13 -0.12 14 0.62 15 0.81 16 0.14 17 -0.14 18 0.71 19 0.28 2 -0.43 20 0.4 21 0.15 22 0.37 23 0.15 27 0.15 3 -0.57 31 0.5 4 -0.57 5 -0.65 6 -0.57 7 -0.5 8 -0.41 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 5 6 18 anion 5 1 9 10 11 12 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> 5 > <PUBCHEM_CONFORMER_ID> 0057320200000001 > <PUBCHEM_MMFF94_ENERGY> 38.5567 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.257 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18410012134942311883 10680689 15 18334303045455293880 11315181 36 17894633664608841572 12107183 9 17612864908014141896 12236239 1 17385723586426648416 12403259 226 18341046423394028144 12403259 415 17988636415721316272 12500047 106 18335980857434216765 12757275 245 18408604768859176587 12916754 54 18341897419471051297 13167823 11 18260828172772030546 13675066 3 18059850671618958672 14341114 176 18410860949486996584 14508225 48 18337096978333938901 15042514 8 18335146436089728195 15099037 37 18412545422617096679 15196674 1 18411418423236192424 17834072 33 18186806911328324588 17844677 252 18410863157374564760 18927931 339 18335711554368702479 19489759 90 18260547801459139232 200 152 17418369173435303801 20645477 56 18336266722221308469 20645477 70 17059778785233189166 21033648 29 17631995495583510224 21065198 57 18411135831746891200 21065201 7 18408877430615789320 21267235 1 18335709364278000123 21426921 1 18408323263865498917 221490 88 18340770454770865920 23402539 116 18335135380036695781 23557571 272 18342179959763122965 23559900 14 18411410735033534896 351380 180 18410572886030440880 3545911 37 18339080380454701221 4214541 1 18410293584080348160 5104073 3 18343299250184477984 559249 180 18263359209736843562 573450 72 18187355494304716210 59755656 215 18338235968567830926 67856867 119 18115874169025298372 7062679 117 18408606980714651510 9709674 26 18342181033515626671 > <PUBCHEM_SHAPE_MULTIPOLES> 355.55 12.43 2.77 0.73 15.09 0.72 0.05 2.28 0.32 -4.22 -0.14 0.12 0.01 1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 721.796 > <PUBCHEM_SHAPE_VOLUME> 207.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060555: 4-{2-[2-(Methoxycarbonyl)-3-thienyl]hydrazino}-3-methyl-4-oxo-2-butenoic acid
