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Showing structure for T3D0946: Carboxazole
13309592 -OEChem-10171906173D 28 28 0 0 0 0 0 0 0999 V2000 -1.1879 1.2154 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 -0.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 1.2646 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 1.1421 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -0.6630 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -0.1491 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -0.0355 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -0.9126 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -0.9149 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 1.2142 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -0.9567 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -0.1649 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.0477 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 -0.2536 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -0.3947 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -1.9234 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -1.0112 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -0.3987 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -1.9258 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -1.0136 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 1.8049 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 1.8065 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 1.0878 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -2.0328 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -1.6771 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 0.3506 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 0.3504 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 -1.0663 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 25 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 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13309592 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 3 7 2 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.02 11 -0.15 12 0.35 13 0.78 14 0.28 2 -0.43 24 0.15 25 0.37 3 -0.57 4 -0.41 5 -0.49 6 0.18 7 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 5 donor 4 6 8 9 10 hydrophobe 5 1 4 7 11 12 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> 00CB169800000001 > <PUBCHEM_MMFF94_ENERGY> 26.6122 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 18272371975115848919 11132069 177 18131627880937230890 11401426 45 18342733005395027861 12032990 46 18334300889323591395 124424 183 18334856121674429837 13214271 11 18408888421521488911 13760787 19 16588016905538302507 13760787 5 18410577326725808349 14123238 8 18202844362108383786 14325111 11 18410575093416647745 17834072 33 17917708054568988436 17834076 25 17458345221413491839 18186145 218 17313100869160852212 19026448 4 17022900189615204517 19026448 5 17060341859070585889 1986462 14 17458065980025717779 200 152 18201995525603280191 20279233 1 18343027670538291935 20645477 70 18129379298054622623 22485316 2 18060415794361803142 2306618 200 17632300051867424177 23402539 116 18271800211973835092 23402655 69 18341891849014330940 23559900 14 18113899364784704018 42788 4 18410856555898703718 449060 50 9799684913946043954 5104073 3 18409167727197084424 > <PUBCHEM_SHAPE_MULTIPOLES> 260.54 9.54 1.23 0.83 8.81 0.25 0 -0.87 0 -0.5 0 -0.93 -0.23 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 528.4 > <PUBCHEM_SHAPE_VOLUME> 154.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0946: Carboxazole