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Showing structure for CHEM061087: Naphthalen-2-yl1-(2-fluorophenyl)-1H-indazole-3-carboxylate
125181416 -OEChem-09192619143D 44 48 0 0 0 0 0 0 0999 V2000 2.1600 2.5975 -0.8780 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 0.3302 0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -1.9889 0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 0.0454 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 0.3431 0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.2908 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -1.9108 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -0.8495 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 1.0708 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -1.9932 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -3.3079 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -0.9343 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -3.3833 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -4.0316 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 0.4454 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3226 0.3177 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 0.3262 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 2.3431 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 0.8206 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 0.4478 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 0.1962 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 0.2006 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 0.5670 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7239 0.3155 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 3.3653 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 1.8428 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 3.1152 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9172 0.5628 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5147 0.4372 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -1.5356 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -3.8291 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -3.9678 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -5.1128 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 -0.1047 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 0.5459 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 0.0970 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 0.1060 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 0.6662 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2125 0.2186 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 4.3562 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 1.6565 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 3.9129 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5334 0.6575 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5973 0.4341 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 28 1 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 125181416 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 306 331 333 158 19 121 261 146 309 4 257 276 177 56 277 228 70 161 83 256 281 43 240 283 165 294 75 40 229 249 13 200 169 254 7 142 175 317 86 267 68 35 251 103 112 270 284 243 308 246 205 321 122 258 301 176 162 5 196 207 259 217 156 204 104 348 343 8 289 334 135 187 248 291 344 150 213 298 312 10 178 208 314 160 235 167 143 17 153 54 269 293 215 347 346 80 233 307 351 184 69 1 239 325 327 330 123 85 140 137 9 262 144 181 33 67 218 185 172 6 219 328 72 197 151 335 171 11 286 214 76 224 174 263 212 182 119 159 28 16 194 266 220 42 279 149 223 47 71 81 36 46 324 341 303 273 342 116 320 288 305 302 37 190 183 338 278 195 14 280 275 313 226 339 340 299 216 45 65 189 74 3 170 316 252 39 105 295 168 59 130 134 107 18 264 332 319 282 128 15 236 29 147 274 237 64 118 272 41 163 180 186 131 58 24 242 166 101 337 247 100 241 55 336 292 12 79 315 138 322 127 92 221 84 311 238 48 145 191 102 109 106 73 114 271 245 326 66 139 211 179 97 304 323 87 133 113 206 82 31 188 265 23 96 108 90 120 300 21 255 173 136 57 117 51 345 34 157 285 20 32 77 199 268 49 253 78 209 225 201 30 129 125 63 50 94 95 53 132 203 152 202 27 193 154 297 61 164 350 26 141 210 111 296 250 318 25 60 155 290 52 99 22 98 115 287 349 192 230 44 260 124 91 93 89 310 198 232 329 88 126 62 231 148 38 234 222 110 227 244 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.19 10 -0.15 11 -0.15 12 0.81 13 -0.15 14 -0.15 17 0.08 18 0.19 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.71 6 -0.15 8 0.2 9 -0.02 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 5 acceptor 5 4 5 6 7 8 rings 6 15 16 17 20 21 22 rings 6 15 16 23 24 28 29 rings 6 6 7 10 11 13 14 rings 6 9 18 19 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 07761DE800000002 > <PUBCHEM_MMFF94_ENERGY> 96.1363 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.642 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17749389312150681633 10319926 262 16443068326493416569 10411042 1 17979074882677069862 10595046 47 18272368664318497441 10835480 77 18335417959658810253 11331351 85 17125659206940365322 11505856 67 17034462878022721644 11719270 70 18410851088421303392 12166972 35 18129379302333531634 12236239 1 17846779568994582243 12616971 3 17988646234269489363 12730499 353 18409173216165242298 13150687 139 17774733047567122772 13402501 40 17894904153149627341 13533116 47 18202280273376751603 13631057 29 17984696977502749871 14117953 113 18410293640812112004 14150023 79 18260826003908686530 14461889 52 18261396714767662043 14767858 380 17917709136911420065 15238133 3 15068620461701009885 15483637 11 18120934997314532420 15799311 1 15985389984545175391 15840311 113 18264777563438111381 17844677 252 18267871592814680565 18335252 98 18338238271619821819 19319366 153 18273208712139170606 19427546 62 18409730698820773498 1979834 28 18187652431011270380 20157964 124 18410854360616534017 20554085 129 17916570064582370568 21033648 144 18409731768325334455 21033648 29 17530969064498880687 21033650 10 15410633470753572443 21049683 271 18263095323342222462 2132832 1 18128255580127861816 21716022 299 15122132533469014846 21859007 373 17313934230645477541 22149856 69 18263950824997850683 23081809 10 17704071764439687171 23522609 53 17632033983075814569 23559900 14 17386299688039779203 23845131 108 18335985384583636698 249057 25 17703794652796484187 255183 451 17914060798580648446 335352 9 18412549808765260094 397830 11 18114191877832893915 4015057 19 18410578366851569577 4073 2 18335704970711540643 4149490 64 18408040715326709155 4403749 210 17977384159920486152 44555599 121 18057894546166178089 46194498 28 18337667508081412503 474 4 18411983589624282138 513532 50 18272663328923581708 5470011 282 18340472432187264143 6025842 7 18413108347043632102 6327066 14 18192993936320250036 6608658 132 17131847443202291657 > <PUBCHEM_SHAPE_MULTIPOLES> 567.83 18.25 3.87 1.19 24.83 1.92 0.11 -9.24 -1.74 -10.76 -0.77 2.27 -0.25 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1290.942 > <PUBCHEM_SHAPE_VOLUME> 296.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061087: Naphthalen-2-yl1-(2-fluorophenyl)-1H-indazole-3-carboxylate
