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Showing structure for FDB016154 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)
4120025 -OEChem-09042108103D 28 28 0 1 0 0 0 0 0999 V2000 -1.0710 -1.8588 -0.5179 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 0.6864 -0.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -0.7207 -0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2712 -0.9683 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.0616 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -0.5064 -0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3789 0.7477 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -0.1985 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 1.3972 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 -0.6044 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 2.0875 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -0.9132 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -0.8297 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -2.0122 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -0.3571 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -0.5186 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 0.1942 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -1.2471 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 0.3568 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 1.9095 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 1.9556 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 1.5088 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -1.5534 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -0.5065 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 0.1999 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 2.0638 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 2.8683 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 2.3185 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4120025 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.46 11 0.06 2 -0.7 3 0.48 6 0.29 7 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 5 8 9 hydrophobe 5 1 2 3 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 003EDDD900000003 > <PUBCHEM_MMFF94_ENERGY> 22.1526 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18040714813592221827 12932764 1 18413105074114937674 13024252 1 17603856815237657479 13380535 21 18191033291589902518 13380535 76 18120083988488555661 13380536 127 17894343389233630888 13764800 53 18338237059547429281 15775835 57 18409731729380289824 16945 1 18410848888907541078 17844478 74 18336555991956545451 19973954 147 18341603854425061744 20645464 45 17988349438680216642 20653085 51 17203034193433161041 20871998 184 18410298008192062319 21028194 46 17988917864521676982 21040471 1 18267572538119992110 21524375 3 17830719972915063565 23552423 10 18189608530900203382 241688 4 18051118491525210155 2748010 2 18267303118963578663 3248919 1 17531517724684794442 369184 2 18339630222289014023 5084963 1 17703778236909225759 528862 383 17026853071503920373 8030462 33 18187352225581629830 81228 2 17840853398109455462 > <PUBCHEM_SHAPE_MULTIPOLES> 225.24 4.58 1.84 1.03 2.04 0.43 0.18 0.38 0.53 -0.89 -0.19 -0.11 -0.07 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 423.956 > <PUBCHEM_SHAPE_VOLUME> 142.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016154 (2,5-Dihydro-4,5-dimethyl-2-(2-methylpropyl)thiazole)