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Showing structure for T3D4539: Terbacil
22188 -OEChem-10201909243D 27 27 0 0 0 0 0 0 0999 V2000 2.8410 -1.9784 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -2.2169 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 2.3500 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 0.0502 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.6184 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 -0.2452 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -1.7647 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 0.3634 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 0.3587 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 -1.0341 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 1.4059 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 0.6251 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.6642 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5073 1.1319 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -2.2650 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 -1.9434 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 -2.2659 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 1.4549 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 0.0631 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 0.0155 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 0.0489 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 0.0172 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 1.4507 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 2.5807 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 1.7488 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 1.7483 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 0.3374 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22188 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.14 10 0.62 11 0.69 12 -0.03 13 0.15 14 0.14 2 -0.57 24 0.37 3 -0.57 4 -0.42 5 -0.54 6 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 5 donor 4 6 7 8 9 hydrophobe 6 4 5 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000056AC00000001 > <PUBCHEM_MMFF94_ENERGY> 57.9799 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410574006710709634 11132069 177 18339917220984070632 11206711 2 18120656833798629486 11471102 20 18409725132621863541 12382932 28 18339924917201364400 12423570 1 17629765565363532863 12524768 44 18412267220236913742 12932764 1 17822293452811434714 13140716 1 18410577270933873482 13380535 21 18337686307496268266 13380535 76 18338510949975826954 14617773 55 17917714543652701745 15219456 202 18260266326382169261 15775835 57 18272378571990495416 16945 1 18410856594274061892 17844478 74 17822584870990551665 193761 8 18194683653198911424 20201158 50 18336259136712516606 21501502 16 18269273474134446768 2334 1 18338797926325758246 23402655 69 18339905057995430557 23419403 2 16389784742806389680 23463225 33 18409450276026225570 23552423 10 18333734602423343030 23559900 14 17838338481117188814 25 1 17538548925730598037 2748010 2 18410294739321140278 5084963 1 18059282154776239002 528886 8 18412260666269567113 53812653 166 18270399520001521512 63268167 104 18412542128239998027 7364860 26 18343302540214023222 > <PUBCHEM_SHAPE_MULTIPOLES> 268.28 4.75 2.3 0.84 1.48 0.26 0 0.13 0.01 0.59 0 -0.64 -0.07 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 546.955 > <PUBCHEM_SHAPE_VOLUME> 157 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4539: Terbacil