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Showing structure for T3D3825: Diclosulam
3081304 -OEChem-10191916263D 35 37 0 0 0 0 0 0 0999 V2000 1.1563 0.1334 2.6866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 0.3451 -1.5278 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 1.8949 -0.9153 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3806 0.8957 1.2262 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -1.8265 -0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 3.3504 -1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 1.1067 -2.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 0.2989 -0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 1.5117 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 0.2019 -0.7924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 2.2736 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -0.5410 0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 1.4218 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 1.5370 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -0.6993 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 0.1139 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 1.7300 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.6031 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -0.5095 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 0.7043 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2246 -2.8562 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -1.9557 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -1.8622 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.5852 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 -4.0807 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 1.9802 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 2.6793 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -3.1202 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1056 -2.5260 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -2.5339 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -2.3682 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -3.6386 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -4.8930 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -3.8453 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -4.4290 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3081304 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 9 39 30 38 34 7 17 28 27 5 18 19 32 35 40 36 29 4 23 24 26 16 33 31 20 37 6 3 14 13 2 10 11 22 12 25 15 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 -0.71 11 -0.57 12 -0.62 13 0.45 14 0.14 15 0.61 16 0.2 17 -0.11 18 0.18 19 0.18 2 -0.18 20 0.32 21 0.28 22 -0.15 23 -0.15 24 -0.15 26 0.42 27 0.15 3 1.5 30 0.15 31 0.15 32 0.15 4 -0.15 5 -0.43 6 -0.65 7 -0.65 8 0.56 9 -0.76 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 6 acceptor 1 7 acceptor 1 9 donor 3 10 11 13 cation 3 8 11 14 cation 3 8 12 15 cation 5 8 10 11 13 14 rings 6 16 18 19 22 23 24 rings 6 8 12 14 15 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 1 > <PUBCHEM_CONFORMER_ID> 002F045800000001 > <PUBCHEM_MMFF94_ENERGY> 60.6912 > <PUBCHEM_FEATURE_SELFOVERLAP> 48.688 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17274818026070902325 11552529 35 17916859239876552219 11578080 2 18044907238671637701 12403259 327 17417519246577946787 12553582 1 18187638068650655506 12596599 1 18336528495634386915 12633257 1 17703781475457167611 13583140 156 17822299019859248573 13911987 19 15503817060186263750 15537594 2 18261403238427130590 17349148 13 18130213901000846301 17818456 19 18343587322204827657 1813 80 17822293431579100444 20291156 8 18188769440372421344 20442098 301 18410283701370948330 21033648 29 17985808355750612297 2255824 54 17968947525311436604 235170 7 14273459141150699467 23559900 14 17774457034792157149 238 59 16661190585509285582 463206 1 18261397771197623962 7097593 13 18411133662461495525 > <PUBCHEM_SHAPE_MULTIPOLES> 472.29 9.06 3.63 1.88 2.93 2.48 0.57 2.84 0.37 1.65 -1.57 -1.11 0.3 -2.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 993.942 > <PUBCHEM_SHAPE_VOLUME> 270.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3825: Diclosulam