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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM020753: Tolciclate
5506 -OEChem-10091915043D 44 47 0 1 0 0 0 0 0999 V2000 1.6868 -3.8899 0.5475 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -1.5273 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -1.4950 -0.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -0.6684 -0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9511 1.1578 0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6453 -0.1740 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 0.5015 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 1.7517 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -0.5275 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 0.6027 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -1.2575 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 1.0336 1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -0.8363 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 0.2961 1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -2.2382 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -0.1031 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -2.1374 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.3397 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 0.7007 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 1.6830 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 2.0439 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 2.5351 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 2.2088 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 -1.6636 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 1.7896 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -0.8232 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 -0.0366 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 0.4034 -2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 0.5765 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 2.4706 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 2.2492 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -2.1232 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 1.9093 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 0.6068 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -3.2269 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -1.8332 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 -1.8425 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -0.3161 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 0.3550 -2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 2.7087 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 3.5844 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 1.4783 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 3.1234 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 2.4324 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5506 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 341 214 86 44 276 20 156 336 175 252 233 141 173 116 120 68 204 230 45 111 243 319 11 154 209 131 169 165 50 273 107 257 18 61 295 158 206 77 294 315 259 123 281 142 16 188 14 168 229 261 1 244 19 179 314 207 290 139 203 161 25 185 254 264 270 286 199 236 113 118 47 46 225 41 283 55 115 255 251 67 132 23 57 110 305 272 330 343 70 318 288 102 104 338 192 182 284 83 49 331 181 340 224 85 345 53 248 320 309 39 137 256 216 35 335 183 29 101 222 287 75 40 342 66 235 326 148 73 187 313 34 149 81 130 265 92 106 238 201 98 136 80 96 237 27 176 306 17 108 316 145 263 327 234 153 133 52 88 249 95 24 296 90 242 22 13 32 280 308 186 321 82 212 38 285 311 221 3 277 54 124 195 2 293 171 205 72 71 193 8 260 138 303 87 174 99 324 62 310 42 301 164 144 163 213 146 219 246 267 15 196 299 307 194 177 10 33 162 325 241 189 151 332 266 84 232 197 89 6 317 322 304 198 5 226 258 300 328 275 143 28 227 119 217 297 37 128 344 43 172 134 190 51 211 220 155 117 100 271 59 184 160 94 298 9 129 78 60 30 140 97 109 167 112 346 334 93 312 152 333 202 210 121 302 323 223 247 250 180 74 239 63 157 278 282 56 7 245 135 127 170 21 228 274 231 36 150 31 289 253 337 125 147 208 76 269 159 218 339 178 105 91 114 79 292 262 122 26 58 291 65 200 64 240 12 279 166 48 126 268 103 191 69 215 329 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.38 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.59 16 0.12 17 0.3 18 -0.15 19 -0.15 2 -0.23 20 -0.14 21 -0.15 22 -0.15 23 0.14 3 -0.48 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 5 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 6 16 18 19 20 21 22 rings 6 9 10 11 12 13 14 rings 7 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000158200000004 > <PUBCHEM_MMFF94_ENERGY> 117.6978 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.32 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17105156832301524070 10764073 3 15652067420893410368 10871710 139 16239304907225070660 11140007 195 12685354254379791664 11370993 70 18339071709068503520 11578080 2 17332774190678710362 11640471 11 18263356048571926106 12173636 292 18411984633623036317 12633257 1 16226033531458300584 12788726 201 16817420939945932738 13134695 92 17898288299552619606 13224815 77 18187088347344393677 14957384 54 17824827990981839028 15664445 248 16343413007535483769 15852999 172 18268999854916482858 17492 54 16126956628868612600 17980427 23 17773022056512436402 1813 80 17765439746643848383 18186145 218 18263090941831774339 18981168 100 17896909649077409211 192875 21 18130791166011738720 19765921 60 18270956963601439770 19930381 70 18260554454617039421 20567600 347 18270674389323955138 20715895 44 18043229276990942053 21033648 29 13263214741025605925 21304303 282 17766526390997654350 21756936 100 15434568941669424596 22149856 69 18263663882718131115 22749437 52 18187644742893151197 23419403 2 16809783904457600706 23559900 14 18114745928255634827 238 59 18200334189646360342 3052486 1 16054591102823412318 469060 322 17830187044872946243 474 4 18333736844148312680 5262128 65 17487922019808026430 6669772 16 15911607330025507618 8509985 295 13479122502335461927 9981440 41 18337383967362641330 > <PUBCHEM_SHAPE_MULTIPOLES> 466.33 7.91 3.22 2.05 5.51 2.22 -0.24 -4.28 -1.2 -3.88 0.07 -0.6 -0.43 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1017.216 > <PUBCHEM_SHAPE_VOLUME> 259.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020753: Tolciclate
