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Showing structure for T3D3817: Cyanazine
30773 -OEChem-09292113133D 29 29 0 0 0 0 0 0 0999 V2000 -2.9963 3.2133 0.2725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.3214 -0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -1.6366 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -0.1828 -0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 2.1816 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 0.6683 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 -1.3566 1.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 0.2566 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 0.8840 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -0.5216 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 1.1002 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -0.6458 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -0.3198 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -2.7866 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -4.0671 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 1.8915 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 2.2855 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 1.4675 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 0.1194 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 1.5623 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -1.1728 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -1.1865 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 0.1535 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -2.7403 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 -2.8243 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -1.7370 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 -4.1635 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -4.0816 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -4.9393 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 12 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 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 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 30773 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 69 103 55 101 53 97 88 68 67 104 10 48 38 47 99 42 33 16 36 58 85 72 75 102 100 95 64 5 4 44 82 45 81 24 89 62 94 7 96 73 77 83 37 71 87 29 18 59 20 54 65 9 107 17 52 12 84 93 25 8 78 31 41 90 91 63 92 19 22 86 105 39 35 106 60 98 26 66 49 61 34 32 57 15 21 74 46 23 30 28 50 79 80 56 6 76 40 3 11 70 2 51 43 14 27 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.18 11 0.72 12 0.36 13 0.72 14 0.37 16 0.8 17 0.4 2 -0.87 26 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 -0.56 8 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 donor 1 3 donor 1 7 acceptor 3 8 9 10 hydrophobe 4 2 4 5 11 cation 4 3 4 6 13 cation 6 4 5 6 11 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0000783500000001 > <PUBCHEM_MMFF94_ENERGY> 41.3396 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.562 > <PUBCHEM_SHAPE_FINGERPRINT> 11680986 33 16464165394545423817 12500047 106 18340485569595481228 12553582 1 18121496014616572835 12788726 201 18342447175769898095 13538477 17 18334570257003765894 14178342 30 18336811083424021096 14787075 74 17541655462775191028 15279307 12 18260268512594421594 15309172 13 18196105338913865553 15375462 189 18043811111271855699 15669948 3 18410009940171370924 15775835 57 18115596924385444088 15852999 172 17987513702247268204 15906896 17 18271796917776266711 16752209 62 18411413982371292607 16945 1 18411702096993071901 20510252 161 18201164252158973177 20645476 183 18115607949260239373 20711985 344 18341050808565952911 20871998 184 18058736934368558278 2255824 54 16684015588124740535 23493267 7 18343026558289422692 23526113 38 17561094574687287470 23557571 272 18202012053144181828 23558518 356 18191031299031714364 23559900 14 18200318698427298318 23598294 1 18409168792248564617 2748010 2 18122924039865740021 3071541 12 17258785819789081773 3091708 16 8983827490637064593 34934 24 18052534671186529263 43471831 8 18122910820167496777 633830 44 17842278060473875605 7364860 26 17331960521908845493 81228 2 18271242819887442627 > <PUBCHEM_SHAPE_MULTIPOLES> 301.26 5.3 4.05 1 2.82 3.39 -0.12 -1.92 -0.08 -5.36 0.02 0.94 0.32 -0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 600.425 > <PUBCHEM_SHAPE_VOLUME> 174.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3817: Cyanazine