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Showing structure for T3D2577: Varenicline
5310966 -OEChem-09042101263D 29 32 0 1 0 0 0 0 0999 V2000 -2.7924 -0.0002 1.5767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -1.3915 0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 1.3914 0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -1.1879 -0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1833 1.1881 -0.5648 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7497 0.0003 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -0.6994 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 0.6995 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 -1.2400 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 1.2398 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -1.4073 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 1.4073 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -0.7098 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 0.7097 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -0.6849 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 0.6849 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 -2.1266 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 2.1270 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 0.0004 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 0.0004 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -1.4551 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -2.0609 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 2.0606 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 1.4551 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 -0.0001 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -2.4934 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 2.4934 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -1.2607 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 1.2606 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5310966 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.9 10 0.27 11 -0.15 12 -0.15 13 0.31 14 0.31 15 0.16 16 0.16 2 -0.62 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 4 0.14 5 0.14 7 -0.14 8 -0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 1 donor 1 2 acceptor 1 3 acceptor 6 2 3 13 14 15 16 rings 6 7 8 11 12 13 14 rings 8 1 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 005109F600000001 > <PUBCHEM_MMFF94_ENERGY> 56.7849 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.577 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18408876335198986772 11132069 177 18341602707853098264 11471102 22 18261966222729526674 12032990 46 18407761439151122830 12251169 10 18411709785253342827 12382932 28 18343024358743810833 12491281 212 18131356297296570432 12696612 119 18336555987688101268 13024252 1 15647050456899876799 13140716 1 18410571743452810024 13221675 6 18410008836633801222 13296908 3 18113898256176713226 13693222 15 18259987101783822411 14144814 61 18413103970302846922 14289901 80 16515405183557497884 15219456 202 18334012782933160918 15309172 13 18342458148952682694 15536298 74 18272365374246844302 15653759 3 17748829604891865216 15775835 57 18202567276018667497 16945 1 18410856551181724014 17844478 74 18041002838293916468 18186145 218 18202004326487109380 200 152 18129931378041455327 20279233 1 17894624850998385486 20525323 117 18202281411722446007 20645477 70 18338221675053813534 21267235 1 18411422817045472862 21501502 16 18412542128329675318 2334 1 18410570721182021716 23402539 116 16486962999964976309 23463225 33 18408882932395042124 23493267 7 17458898219891135284 23557571 272 14189570866706890227 23559900 14 18261944143104777378 2748010 2 18409442562148781340 5104073 3 18410568483936616880 63268167 104 18413100675762309016 77492 1 17703788128255695350 8809292 202 18186804647332063250 > <PUBCHEM_SHAPE_MULTIPOLES> 314.33 6.37 1.63 1.01 3.88 0 -0.1 0 -1.09 -0.03 -0.02 -1 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 716.343 > <PUBCHEM_SHAPE_VOLUME> 162.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2577: Varenicline