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Showing structure for CHEM016885: Sulfamerazine
5325 -OEChem-09042101293D 30 31 0 0 0 0 0 0 0999 V2000 -0.4009 2.2821 0.1007 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 3.1820 0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 2.7476 -1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 1.7512 0.8998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -0.4930 1.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 0.8216 -0.8442 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -2.7175 -0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 0.8140 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 0.4558 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -0.0009 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 -1.5319 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -0.7172 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 -1.1737 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 0.6259 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -1.5280 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -1.4660 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -0.2538 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -2.7982 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 1.7198 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 1.0708 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.2573 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 -0.9864 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -1.8006 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 -2.3072 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -0.1095 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 -2.6927 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -3.6081 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -3.0744 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 -2.9787 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 -3.3094 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5325 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 23 3 16 15 21 2 13 4 11 26 24 8 25 14 22 5 19 18 10 20 17 7 6 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 1.45 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 0.82 15 0.17 16 -0.15 17 0.16 18 0.14 19 0.42 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 29 0.4 3 -0.65 30 0.4 4 -0.76 5 -0.62 6 -0.62 7 -0.9 8 -0.01 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 7 donor 6 5 6 14 15 16 17 rings 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000014CD00000001 > <PUBCHEM_MMFF94_ENERGY> 47.1667 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.614 > <PUBCHEM_SHAPE_FINGERPRINT> 11321824 6 18053370011949756230 12403259 327 14189311394874543911 12553582 1 18411140238082916483 12596599 1 18130804363876832243 14817 1 11606220107424304981 15375462 189 18336557078657351667 16752209 62 18123744254065588049 16945 1 18129384804381679857 17349148 13 17561092440753315735 17492 54 17390520940711793524 18186145 218 10809608304025637339 18522851 12 18337686247018657619 18981168 100 8717973365542339376 20291156 8 18412550937323728863 20361792 2 18411695512929325255 20645476 183 17758690940224829756 20645477 70 17836076046547422383 21475661 188 12174255075092831099 21731516 1 18411417289206109562 22445834 79 17985268723205567587 2255824 54 17904201777971019557 232386 152 18052246307362104050 23419403 2 15159999769046827968 23728640 28 17617644476006354515 238 59 17683522110516729595 49207404 50 10015030957952870359 598444 67 17482572792712344271 7364860 26 17768534142021195469 81228 2 18268695126628603249 90525 40 17904489501908640546 > <PUBCHEM_SHAPE_MULTIPOLES> 342.62 5.38 3.3 1.38 0.59 0.81 -0.1 -4.29 -0.17 -1.03 0.47 0.28 -0.09 -1 > <PUBCHEM_SHAPE_SELFOVERLAP> 716.229 > <PUBCHEM_SHAPE_VOLUME> 194.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016885: Sulfamerazine
