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Showing structure for CHEM010903: 3-Isopropenyl-alpha,alpha-dimethylbenzyl isocyanate
604152 -OEChem-10091913103D 30 30 0 0 0 0 0 0 0999 V2000 -2.5949 -1.4858 -1.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 -1.2052 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 0.1655 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 0.5392 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 1.0762 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 0.1464 2.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -0.2174 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 1.6462 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 0.1331 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 1.9967 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 1.2402 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -0.6553 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.3639 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -1.6848 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -1.3309 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 1.1437 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 2.0960 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 0.7038 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 -0.6104 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 1.1199 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -0.0911 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 -1.0890 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 2.2702 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 2.8594 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 1.5277 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 0.6453 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -0.4249 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -1.0656 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 -2.3195 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -1.9287 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 604152 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 21 19 11 2 25 10 23 7 18 12 6 13 3 22 30 9 17 29 14 8 4 15 26 24 20 16 28 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.49 10 -0.15 11 -0.15 12 -0.17 13 0.14 14 -0.3 15 0.79 2 -0.55 22 0.15 23 0.15 24 0.15 25 0.15 29 0.15 3 0.39 30 0.15 4 -0.14 7 -0.15 8 -0.15 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 3 5 6 hydrophobe 6 4 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000937F800000001 > <PUBCHEM_MMFF94_ENERGY> 51.9424 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 18129360744223424993 11769659 78 18202277017855007006 12500047 106 17773880804904954888 12553582 1 18041284275106648930 12932764 1 18199488694905797057 13083527 12 16412072105842495755 13296908 3 17603877731580559792 13296909 8 17917705803409987585 13583140 156 16414902089927394202 14181834 199 17896597474159900084 14289901 80 17632573881533309490 14787075 74 16697219507177376952 15852999 172 17274270422468172629 16945 1 18057905574708010185 17834072 14 17823674500009498684 18186145 218 16153437138305056578 20361792 2 18187087247684891094 20871998 184 18118686504714400492 21524375 3 16816001492056626380 22112679 90 18199765763267102493 22344851 262 18410293567095411073 22802520 49 15791723113849407495 23114952 82 16516254070800259188 232386 152 17917715750527890822 23402539 116 18114178597841434890 23419403 2 17410442888484013005 23559900 14 16629984173475491764 23598291 2 18337691757614438805 25 1 16588846989857365519 2748010 2 17387145345224436208 6049 1 15719678761375066029 6338986 31 18188195564037971198 6992083 37 18270415888016436857 74978 22 17894920671234339355 81228 2 17751639841076183332 88987 49 17131011839580771953 9882013 296 14548448206148315022 > <PUBCHEM_SHAPE_MULTIPOLES> 297.84 5.7 1.83 1.62 2.69 0.81 0.16 -2.43 0.33 0.19 -0.65 -0.97 -0.6 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.864 > <PUBCHEM_SHAPE_VOLUME> 170.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010903: 3-Isopropenyl-alpha,alpha-dimethylbenzyl isocyanate
