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Showing structure for CHEM045079: 2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl hydrogen sulfate
86365 -OEChem-10101916083D 38 38 0 0 0 0 0 0 0999 V2000 -1.5595 0.9858 -0.0227 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6343 -1.1243 -0.0440 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 1.0851 -1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -0.1963 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 0.0172 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 2.2534 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 -0.9485 -1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7666 -0.7913 0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -2.4196 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 1.2806 -0.8238 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9241 -0.9676 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 2.3994 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 1.2079 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 2.4146 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 0.0771 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 1.2937 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 0.0508 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 0.1380 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -1.1512 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5372 -1.0291 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -2.3183 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 -2.2573 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 3.2868 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 2.3858 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 1.2685 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 2.1613 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 2.3904 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 3.3339 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 -0.8806 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 0.2400 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 0.4781 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 1.0937 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -1.2485 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -3.2758 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -3.1741 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3649 -0.0780 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 -1.8141 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -0.0217 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 38 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 20 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 86365 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 560 397 190 465 300 516 24 550 72 18 552 269 59 48 460 512 51 464 559 180 482 71 514 402 553 90 446 546 212 549 20 5 210 104 433 440 31 232 68 545 110 376 493 156 507 23 228 3 66 285 267 562 293 254 111 36 371 311 52 183 39 30 525 396 101 50 404 185 253 118 64 4 286 386 540 429 41 373 83 487 75 445 461 27 530 53 276 322 205 414 411 379 58 378 79 57 61 289 17 327 69 109 343 9 165 290 234 535 95 334 193 42 468 213 448 12 361 435 344 38 11 389 305 154 408 220 142 242 134 184 326 333 74 161 263 168 45 16 257 537 117 319 192 282 362 157 277 248 151 264 233 179 207 1 256 474 137 129 49 388 428 40 237 406 167 143 538 138 94 432 62 492 443 194 422 496 480 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 1.09 10 -0.73 11 -0.9 12 0.11 13 0.11 14 0.3 15 0.28 16 0.54 17 0.09 18 -0.15 19 -0.15 2 1.67 20 0.1 21 -0.15 22 -0.15 3 -0.65 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.5 4 -0.65 5 -0.46 6 -0.57 7 -0.68 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 10 donor 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 2 7 8 9 anion 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001515D00000002 > <PUBCHEM_MMFF94_ENERGY> 40.5428 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.899 > <PUBCHEM_SHAPE_FINGERPRINT> 11211813 128 18341331107819175578 12107183 9 18269569238953213809 12596602 18 17418096490557127722 12633257 1 15626216948846614209 13103583 49 18059308555945710113 13533116 47 18271246118143141161 13583140 156 16558461973012604905 13885169 86 11023528229664132826 13911852 28 18338235934355752790 14123256 34 18409738347777498618 14251740 57 17988374671708319150 14251751 18 18260550009072310295 14251764 75 12462129286638784410 1454969 45 18335709368989757524 15183329 4 11386365954522976723 15188451 53 18060416919896338217 15352361 1 18408608049834454114 15728490 51 18272087240913185958 17857418 61 18342178868983646723 17959699 21 8430320121378723359 19784866 240 18335425677351089893 20028762 73 18344145886780972798 20621476 66 10447630415167388458 20645477 70 18114180886220500013 21150785 3 12107790727048855457 21267235 1 18341898451238875462 21315764 119 14634866418720062146 21774942 28 12396289358104813406 22224240 67 18199180879760148480 23559900 14 18264487467828606337 2838139 119 9079110042818384042 3004659 81 17894348895334322444 3014063 24 18342735226204564375 3472631 163 8142083156694594881 46194498 28 17385724750394707860 465052 167 18343305859965053262 5104073 3 18201151036797408592 5207 123 18259987076372890261 559249 180 18411421688149348193 5718773 13 18189330183145721722 5924683 9 18270967847565513201 59682541 35 18271796935815888314 96874 4 18059000787844176591 > <PUBCHEM_SHAPE_MULTIPOLES> 409.4 16.62 2.69 1.04 8.37 0.2 0.06 -12.79 -1.18 -0.81 0.3 1.23 0.18 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 811.368 > <PUBCHEM_SHAPE_VOLUME> 242.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045079: 2-({2-[(3-aminobenzoyl)amino]ethyl}sulfonyl)ethyl hydrogen sulfate
