Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM044970: 2-[(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)azo]-N-(2,4-dimethylphenyl)-3-oxobutanamide
20670469 -OEChem-10101916053D 46 48 0 1 0 0 0 0 0999 V2000 -6.0732 -1.2791 0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 3.2742 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -1.6024 -2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -3.0783 1.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 -0.6637 0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1195 1.0643 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -1.4785 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 -1.2507 -1.1989 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 0.0269 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 1.3957 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 0.2905 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.0722 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -2.3949 -0.5059 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2344 -0.8850 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5017 2.1600 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 2.0068 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -0.3725 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.4435 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5767 -0.1902 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 1.9236 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 2.0693 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.5132 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 1.3782 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 1.0178 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 0.9293 2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -3.2269 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 3.1592 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -4.2760 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 -3.0798 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 -1.9525 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 2.6202 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 -0.7229 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 -0.1177 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 2.9918 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 1.4907 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 1.3983 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 1.2306 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 1.6117 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -0.0876 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 1.1623 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2186 4.1369 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0894 3.2581 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 2.8586 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 -4.9444 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 -4.8663 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -3.7974 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 26 2 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 31 1 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20670469 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 247 199 273 43 52 148 139 128 115 264 201 314 250 97 56 372 351 366 1 356 281 193 47 116 14 140 166 239 159 253 8 6 219 141 336 352 81 101 18 375 277 15 153 45 80 228 65 341 331 243 40 293 231 300 167 143 287 66 79 184 69 11 210 23 113 104 131 118 203 306 222 238 261 337 245 319 187 313 123 232 363 12 212 133 359 373 364 61 145 163 144 237 154 30 275 42 28 329 355 151 138 348 29 262 330 86 74 345 31 289 63 274 84 89 134 135 189 280 85 216 100 72 178 27 107 70 129 197 26 181 90 54 208 142 312 266 16 35 99 282 177 59 309 170 171 37 347 278 252 22 94 136 67 39 322 127 49 182 7 204 315 256 194 180 283 196 209 251 206 358 290 179 255 241 200 340 207 298 105 168 36 302 367 235 95 205 244 114 87 155 198 321 288 368 229 147 120 48 103 220 71 317 272 308 334 234 83 41 21 165 53 258 50 173 172 33 51 9 152 91 305 297 211 254 226 279 46 130 354 38 360 369 32 260 311 73 76 217 307 374 248 230 292 362 303 353 82 263 259 106 291 335 218 175 34 326 160 270 339 191 64 325 246 361 146 60 169 125 93 215 318 276 301 242 137 371 77 162 185 188 257 10 108 268 121 370 5 164 157 20 122 19 150 265 299 236 333 323 320 13 221 109 88 225 112 286 158 62 214 119 186 271 3 316 269 285 174 249 98 176 111 68 149 202 96 349 126 304 240 102 343 310 338 78 344 284 55 357 332 25 328 75 132 183 92 190 192 224 161 57 365 4 350 117 24 324 294 156 44 17 346 233 227 195 296 58 124 267 223 295 110 342 327 213 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.57 10 0.09 11 0.12 12 -0.14 13 0.37 14 -0.15 15 -0.14 16 -0.15 17 0.18 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 0.54 22 0.57 23 -0.15 24 -0.15 25 0.14 26 0.45 27 0.14 28 0.06 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 5 -0.55 6 -0.49 7 -0.25 8 -0.18 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 13 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 6 9 10 19 21 rings 6 11 12 15 16 18 23 rings 6 9 10 14 17 20 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 56 > <PUBCHEM_CONFORMER_ID> 013B680500000002 > <PUBCHEM_MMFF94_ENERGY> 78.8534 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.84 > <PUBCHEM_SHAPE_FINGERPRINT> 11070050 100 18187362117065574650 11720765 8 17489030332757286692 12596602 18 17385997394823926128 12730499 353 18131079246373967374 12788726 201 17320154430117952942 12892183 10 16009570422656051732 12925494 130 18197496226014666129 13878862 14 17975954498266972581 14114211 68 18339096925185372052 14341114 328 17458343073982864240 14739800 52 18340201903958271603 14848178 5 11097850783110424092 14849402 71 18262237708309132594 15183329 4 15482680086507003048 16126227 98 18193841659558457276 17980427 26 18339065035317788454 18608769 82 18200034095928652495 21033648 29 17843958376892920648 21223535 225 15841287999119400160 21756936 100 18265606775129168414 23559900 14 17899136018975693455 25222932 49 13914618197346374683 2747138 104 18263940993559629883 2838139 119 18059564837097624436 3411729 13 18341048523463801927 34797466 226 17846224298495447087 44062 13 9727632804781962417 5104073 3 18263932034310325427 5252454 2 18271230682040988428 5776283 40 18056201504222985536 6442390 28 18408605880966147110 7288768 16 18261108620982505970 7808743 9 18339076116037206692 7970288 3 9150905970401392732 960060 61 11887668507161831762 9658208 31 18336842978004759118 > <PUBCHEM_SHAPE_MULTIPOLES> 532.83 15.63 4.18 1.47 6.79 2.95 0.38 -15.81 1.64 -2.6 0.96 -1.52 0.25 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1159.481 > <PUBCHEM_SHAPE_VOLUME> 292.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044970: 2-[(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)azo]-N-(2,4-dimethylphenyl)-3-oxobutanamide
