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Showing structure for CHEM059801: N1-Phenyl-2-{[2-(3-thienylmethyl)-1,3-thiazol-4-yl]carbonyl}hydrazine-1-carboxamide
2824189 -OEChem-09182621533D 38 40 0 0 0 0 0 0 0999 V2000 4.4957 2.1743 0.1748 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 -3.0540 0.8055 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 3.1880 0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -0.8245 -0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 0.8813 -0.6126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 1.2766 -0.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 0.6974 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 1.4456 -0.1649 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -0.1336 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 -1.3089 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 0.8853 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 1.9691 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -2.0908 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -1.6973 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 2.7910 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -3.0909 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 2.2089 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 -0.1216 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2121 0.4435 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 -1.5055 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 0.3235 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3410 -0.3750 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9350 -2.3239 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2025 -1.7587 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 0.3198 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 -0.5214 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -1.9533 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 -1.2681 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 3.6911 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 -3.8420 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 0.4776 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 1.6957 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3348 1.5203 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -2.0167 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 2.3946 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3280 0.0651 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -3.4017 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0815 -2.3960 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 32 1 0 0 0 0 8 21 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2824189 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 81 128 12 173 42 132 150 211 167 106 215 157 37 182 100 134 165 115 197 33 169 111 189 195 212 207 67 91 114 77 18 178 154 112 30 185 60 58 213 82 122 78 143 9 92 214 136 110 72 65 170 84 145 70 171 204 19 52 109 201 51 161 43 107 80 10 186 87 148 162 88 147 198 4 104 181 140 105 11 49 164 118 217 160 142 55 20 159 183 152 48 63 121 46 206 120 83 69 27 40 144 168 191 202 216 90 66 93 36 119 95 14 97 21 137 163 99 209 131 129 57 6 192 166 184 200 208 31 135 71 47 151 85 180 39 188 54 149 108 103 102 158 187 35 199 29 98 8 68 3 124 126 123 50 24 176 194 17 179 13 64 28 56 41 156 177 5 203 153 210 2 101 44 125 74 73 193 25 34 23 146 38 53 15 86 45 89 172 61 141 117 127 32 96 113 175 79 174 155 75 205 7 76 196 133 16 130 190 26 59 138 94 139 62 22 116 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.08 10 -0.18 11 0.2 12 0.14 13 -0.15 14 -0.11 15 -0.11 16 -0.11 17 0.72 18 0.12 19 -0.15 2 -0.08 20 -0.15 21 0.69 22 -0.15 23 -0.15 24 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.37 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.43 7 -0.55 8 -0.43 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 5 1 5 11 12 15 rings 5 2 10 13 14 16 rings 6 18 19 20 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 6 > <PUBCHEM_CONFORMER_ID> 002B17FD00000001 > <PUBCHEM_MMFF94_ENERGY> 44.9146 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.257 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18411700946312004712 10939801 23 18272649087096701524 12107183 9 18198633142433034369 12166972 35 18040721342153677710 13073987 5 18343585161572936521 13533116 47 18341050799886367056 1361 4 18337673147774800907 13685833 64 18412263934629026332 13782708 43 18260828211516186063 13911852 28 18411135831651848245 13955234 65 18127968818258231200 14251764 30 18260827094566324045 14347332 77 18335700503507553165 14565420 104 17700964703457362480 14919807 6 17677596607128021951 14931854 50 18041004977895063814 15019793 15 18122624117900160611 15183329 4 18271816722107675987 15352257 5 18333452058226843359 15475509 35 18411695474807382546 15927050 60 17981885556150291582 17134984 74 17530967973593564490 19427546 62 17906171007987719400 1979834 28 17203614757189901934 20028762 73 18343022151590407750 21033650 10 16298945334298843557 21130935 74 18341615979661038171 21279426 13 18408317770776296997 21344244 78 16845855689340020384 21585483 132 18268974536164563951 23522609 53 18121535455317498589 23559900 14 18268424810831398569 23569943 247 18261673667355151051 2748736 6 9223226317273351155 3004659 81 18187083945029120122 3014965 18 18410007741543754437 33532 11 18409450328188578627 3421961 26 18413386553603146880 345986 75 17775288252813898552 3472631 163 8574418847013784504 397830 11 11527658735369151197 4073 2 18120938562220582329 439807 62 18260832570565171599 46194498 28 17168146775704967868 465052 167 18273219698696961284 5104073 3 17989491814008267553 5364581 5 10951756517956240223 5718773 13 18336826395014365178 6697151 62 18059554889911948181 7970288 3 18266456512681235642 96874 4 18336824204148807026 > <PUBCHEM_SHAPE_MULTIPOLES> 469.95 21.17 3.89 0.86 27.02 0.16 -0.03 17.72 0.42 -5.93 1.24 -0.94 0.04 -0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 985.973 > <PUBCHEM_SHAPE_VOLUME> 265.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059801: N1-Phenyl-2-{[2-(3-thienylmethyl)-1,3-thiazol-4-yl]carbonyl}hydrazine-1-carboxamide
