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Showing structure for CHEM044706: ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
9884549 -OEChem-10101915563D 44 45 0 0 0 0 0 0 0999 V2000 -2.3404 0.4596 0.1294 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 0.1061 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 1.2327 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 -0.8234 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -2.0573 -0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 3.3005 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 0.1173 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0931 -0.6657 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 0.4382 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -0.6617 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -0.1112 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -0.6085 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 0.9174 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -1.3867 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 0.6682 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 -0.8674 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -1.6360 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1602 -1.9207 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 -0.6329 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 -3.1441 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -0.1417 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 2.2336 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 1.8433 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 3.3403 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 1.0726 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -1.6058 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -0.9081 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 1.0526 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4169 -0.4765 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0541 0.9952 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 -1.6234 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 -0.8593 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1764 -0.0945 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 -2.1944 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 1.4941 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -2.6380 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 -3.2731 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 -4.0343 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5334 -3.0969 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9521 1.4428 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 1.6212 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5518 3.7509 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6879 3.5754 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1541 3.8397 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 22 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9884549 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 47 64 60 67 61 51 29 28 18 66 42 32 59 39 63 27 58 72 43 70 57 7 31 52 49 55 4 33 45 22 75 8 24 37 71 46 20 65 35 25 56 53 68 15 30 13 5 26 34 62 36 19 69 21 2 73 44 3 50 9 6 23 48 17 38 41 16 12 11 14 54 10 74 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.08 11 0.08 12 0.05 13 0.07 14 -0.15 15 -0.15 16 0.33 17 -0.15 18 0.05 19 -0.05 2 -0.36 20 0.18 21 0.81 22 0.48 23 0.28 3 -0.43 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.56 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 9 10 hydrophobe 5 1 5 16 18 19 rings 6 11 12 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 0096D38500000001 > <PUBCHEM_MMFF94_ENERGY> 53.8098 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.523 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17967543358868433274 11315181 36 17275106149651712731 12107183 9 18120362169442011875 12236239 1 18261109655884956202 14251764 18 18113616777126672483 14294032 229 17970071037422542164 15183329 4 18408608067478540598 15196674 1 18265330788561466883 15475509 8 18337680728665755116 15778101 99 18410856551609232147 15849732 13 17918274273129568548 1768 4 14490772195060131870 17844677 252 18337397165976411171 18681886 176 18272080656232553170 20612939 158 18262241139729324876 20621476 66 18408888421041687785 20735858 18 9871751274344402646 21033648 29 17774139297996910042 21267235 1 18337677520125276931 21709351 56 18338509845599507119 22079108 93 10665230384864432750 23522609 53 17822307772643863348 23559900 14 18272927254173283962 24771293 8 18265886029898489736 3004659 81 18410290341395786208 335352 9 18410292510407063829 350125 39 18334293141213684628 3545911 37 18413670218812659971 4073 2 18041844033904806850 4214541 1 18410571812499464051 4340502 62 15213299712664854890 4463277 17 18409448098783631714 5104073 3 18188203325054301985 59682541 35 11025810816319665526 59755656 215 18272090457331909894 6328613 192 18260834821196905508 633830 44 18189325934768599946 7226269 152 18060420184240509737 > <PUBCHEM_SHAPE_MULTIPOLES> 470.19 18.66 3.01 0.82 7.93 1.31 -0.07 5.88 -2.84 -4.65 -0.23 1.06 -0.1 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 972.714 > <PUBCHEM_SHAPE_VOLUME> 270.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044706: ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
