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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D4552: Eszopiclone
969472 -OEChem-09042101103D 44 47 0 1 0 0 0 0 0999 V2000 -6.1906 -2.9773 -0.1657 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -0.5864 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -0.3115 2.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 2.2608 -1.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 -1.4186 0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.1170 -1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 0.7158 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 2.2055 1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 3.6541 -0.8777 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 0.0721 -0.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -1.9219 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 -1.7993 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -1.6220 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 -1.4977 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 0.5784 0.9511 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4240 -0.7357 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -1.8565 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 1.8067 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 2.5153 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 1.8497 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -0.1611 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 -1.2384 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 3.3591 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 4.0647 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -2.1216 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 -0.8078 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 -1.9093 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -1.4882 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -3.0039 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 -2.8735 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -1.2813 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -2.1059 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 -0.5397 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -0.4104 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7485 -1.8887 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 0.5686 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -2.3538 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6758 -2.2637 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -0.7858 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -1.4296 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 3.7067 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 4.9856 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -2.9694 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.5871 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 18 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 24 1 0 0 0 0 10 21 2 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 969472 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 16 19 3 8 10 9 17 12 2 5 14 4 13 7 15 11 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.18 10 -0.62 11 0.3 12 0.3 13 0.27 14 0.27 15 0.72 16 0.78 17 0.27 18 0.17 19 0.4 2 -0.43 20 0.54 21 0.43 22 -0.15 23 0.16 24 0.16 25 -0.15 26 0.16 27 0.18 3 -0.57 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.81 7 -0.48 8 -0.62 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 acceptor 1 9 acceptor 5 7 15 18 19 20 rings 6 10 21 22 25 26 27 rings 6 5 6 11 12 13 14 rings 6 8 9 18 19 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 000ECB0000000001 > <PUBCHEM_MMFF94_ENERGY> 76.2152 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.798 > <PUBCHEM_SHAPE_FINGERPRINT> 11477941 20 18195551228852011612 11488393 25 18193286405964254656 11578080 2 16156758745193750925 11640471 11 16883022283778624512 12422481 6 17981572126527059696 12553582 1 18334858264800060939 12788726 201 17972882462303764001 13009979 54 18060149738634066985 133893 2 18121526757960439593 13533116 47 18056479676680497083 13757389 114 17981905042116758985 14251740 57 18198339757501539651 14251757 5 18190744124717291581 14251764 30 18202290177677617398 14739800 52 11386628750940515023 14790565 3 17545596751756656936 15324884 4 17985799615206645624 15475509 8 18198341746155462621 17357779 13 18200297841132607383 17492 54 18190478236408961276 1813 80 18342742909537170234 19319366 153 17099181906044048849 20028762 73 17113540874820158967 20645477 70 18192139619942616139 20693207 138 18041265652297174159 21344244 246 18195538201847060460 22182313 1 18266433516988223264 2260408 40 18130793411920718067 23557571 272 18126564518749615442 23559900 14 18337661010418170929 255183 451 18339928237812945295 4017518 198 17693668421810710092 4280585 95 18408877430436739858 46194498 28 18264201594705053543 469060 322 18269855128707710090 59755656 215 18045780345334693365 621550 5 17917712349420084514 6669772 16 17908711970742864156 6823239 73 18335409197376718803 9709674 26 18044083778114472683 > <PUBCHEM_SHAPE_MULTIPOLES> 510.02 10.84 4.61 1.62 5.36 4.56 -0.04 -14.64 3.68 -2.07 0.92 -1.43 -0.33 1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1101.957 > <PUBCHEM_SHAPE_VOLUME> 280.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4552: Eszopiclone