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Showing structure for T3D2564: Triazolam
5556 -OEChem-03112017483D 35 38 0 0 0 0 0 0 0999 V2000 -1.0459 4.6011 0.2014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -1.7941 -2.0306 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -0.3523 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 -1.5306 1.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -2.2986 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -1.7758 -0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 0.7887 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 0.7459 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -1.4306 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -0.5263 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.4922 1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 -0.6049 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 2.0017 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -0.6775 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 1.9429 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1705 3.1745 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 3.1485 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 0.2002 -1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -1.2381 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -0.2379 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -1.3610 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 -0.3609 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 -0.9225 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -2.4056 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -0.6575 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 2.1305 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 1.9590 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 4.1087 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 0.9858 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -0.4427 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 0.6183 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 0.1890 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -1.7965 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2715 -0.0223 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -1.0189 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5556 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 7 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 0.28 11 0.43 12 0.01 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.18 18 0.18 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.15 28 0.15 3 0.33 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.7 5 -0.34 6 -0.34 7 -0.02 8 0.09 9 0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 4 acceptor 3 3 5 9 cation 3 3 6 12 cation 5 3 5 6 9 12 rings 6 14 19 20 21 22 23 rings 6 7 8 13 15 16 17 rings 7 3 4 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 000015B400000001 > <PUBCHEM_MMFF94_ENERGY> 85.7199 > <PUBCHEM_FEATURE_SELFOVERLAP> 38.089 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 16960454702680169225 104564 63 18266176119745626545 105312 117 17178848537058593156 10764073 3 15369432519033933113 10906281 52 18192160514901320512 11578080 2 17845353510202192585 12035759 4 18044090146749086545 12422481 6 17626409830480212699 12553582 1 18411140229455915586 12788726 201 18337959969705648736 13004483 165 18341035329651368174 13009979 54 17775013422515435291 13134695 92 18410008870814347629 13149001 5 18044667626698274162 13583140 156 18190744339898426295 13911987 19 17970650682060658980 15210252 30 17603584144696504341 15238133 3 17679837368295720949 1601671 61 18199754639897697137 16752209 62 18124584298007433929 16945 1 18335140942061418762 17980427 23 17405945980357206856 1813 80 18272090478611781751 18186145 218 18114741658999665275 20626108 58 17703500112281534015 21041028 32 18335986376588686873 21285901 2 17845385344900015319 21634736 98 18411425028658263501 22112679 90 18340211773640338729 221357 26 18334005095764751189 2255824 54 18267018551594466975 22620623 9 17984152465463407542 23402539 116 18338233761271145210 23419403 2 13929666070196938072 23559900 14 17760387861110372036 23598288 3 17977376144920486034 23598291 2 18129951194804196453 238 59 17617363426331385759 25 1 18045499978417262633 25147074 1 17825113602154136402 3323516 105 18042690683469729227 34934 24 18341613775709760292 474 4 17905879628473019801 6438718 38 18054243041488790945 7164475 11 18265052423378513894 7471813 234 18334847278416135554 81228 2 18119792626070031017 9981440 41 16973350943318917185 > <PUBCHEM_SHAPE_MULTIPOLES> 457.14 6.83 3.91 1.58 3.43 6.01 0.21 -4.24 2.11 -1.1 -0.06 -0.02 -1.03 -1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1001.182 > <PUBCHEM_SHAPE_VOLUME> 248 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2564: Triazolam