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 CHEM020174: Toltrazuril sulfone
3050408 -OEChem-10091914423D 45 47 0 0 0 0 0 0 0999 V2000 5.9245 -0.3915 -0.6626 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 -2.6358 -0.4212 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -2.7743 -0.1651 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 -1.9125 1.4135 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 2.4546 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 1.6288 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -0.5812 -2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 0.2719 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 -2.4357 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2934 -2.4445 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -0.3451 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 -0.3969 -0.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 -2.3679 0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 0.3849 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 2.2611 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 1.7830 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 1.5590 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -0.0996 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 0.4515 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 0.6027 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 0.3945 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 1.7871 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -1.7498 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 3.5221 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 0.3844 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 1.1920 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 1.0578 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 1.8653 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2612 -1.7782 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -1.9884 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4004 0.3008 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 1.9173 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -0.9622 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 0.2315 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -0.1887 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.2521 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 4.3407 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 3.3835 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 3.8346 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 1.0033 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 2.4396 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 -3.3735 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8575 0.7156 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1107 -0.3762 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1650 1.1218 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 19 1 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 21 2 0 0 0 0 9 23 2 0 0 0 0 10 29 2 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 29 1 0 0 0 0 12 31 1 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 34 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 26 28 2 0 0 0 0 26 36 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 31 43 1 0 0 0 0 31 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3050408 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 20 39 27 16 18 13 44 8 19 4 26 10 21 37 22 7 29 34 11 36 23 6 17 12 42 5 35 33 25 31 38 9 43 30 15 2 41 24 32 28 14 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 1.2 10 -0.57 11 -0.24 12 -0.42 13 -0.49 14 0.12 15 -0.14 16 0.08 17 -0.15 18 -0.15 19 -0.01 2 -0.34 20 -0.15 21 0.69 22 0.08 23 0.69 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.69 3 -0.34 30 1.13 31 0.3 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 40 0.15 41 0.15 42 0.37 5 -0.17 6 -0.57 7 -0.65 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 10 acceptor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 11 12 13 21 23 29 rings 6 14 15 16 17 18 20 rings 6 19 22 25 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 002E8BA800000003 > <PUBCHEM_MMFF94_ENERGY> 89.1335 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.768 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 10879988077441765319 10622 236 17461142267890355986 11578080 2 16807268239460282999 11796584 16 18121499056207259508 12596602 18 12751243592665395847 12760667 363 18343866602178936897 13402501 40 18341898506081848958 13533116 47 17774723172662206336 13782708 43 18202278108829480221 13911987 19 13984654863675422897 14068700 675 18260831501366767708 14216079 64 18413388761242528823 14294032 229 17387401343057522125 14347332 77 18260543377637828880 14866123 147 18269562641851798465 14910302 57 18335975411463508888 15183329 4 18407760330754116051 15352257 5 18411700980296241718 15475509 8 18259984886272157817 15510800 12 17988650632321555222 17492 89 17904203977500696683 17857418 61 18410577267049946714 18393751 57 11095884878385881325 19958102 18 18040147401067793598 20105231 36 17895480332525337355 2026 5 18201719570409521847 21033650 10 17168420463890496693 21130935 74 18200593726304819187 21267235 1 18115587201549631307 21315764 119 18040434391178034327 21585481 104 16805602516917220326 21641784 216 16153695506136637405 21682296 61 18411421748110033291 23522609 53 18123787259505389224 23559900 14 18410570721061332608 23569943 247 18337954489760708483 25269216 80 15286227079691580714 2838139 119 7925627770217611696 3004659 81 18113616828355342356 3103668 31 18041831815288060629 4073 2 18264208183016048456 437815 12 18272371996770540289 439807 62 18408886209412988270 44317340 157 12468632833486670880 463206 1 18408887356164274306 465052 167 18060421305379869956 5104073 3 17703794712530777448 5718773 13 18341048532581503982 57307002 182 14836113390901107138 59682541 35 10591764338148689093 59682541 52 15357688661829531130 59755656 215 18334574637723026610 59755656 520 18122907525780985577 6138700 20 18409166610895924655 6697151 62 17845915386667217649 86090 222 17131011822701655758 > <PUBCHEM_SHAPE_MULTIPOLES> 569.83 20.21 3.27 1.15 2.25 0.42 -0.07 15.59 -4.1 -0.11 -0.11 -1.23 -0.2 0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1228.9 > <PUBCHEM_SHAPE_VOLUME> 316.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM020174: Toltrazuril sulfone
