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Showing structure for CHEM020774: 2,3-Epoxypropyl 4-(2-methoxyethyl)phenyl ether
92515 -OEChem-10091915053D 31 32 0 1 0 0 0 0 0999 V2000 5.1723 -1.1358 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 0.5867 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -1.3503 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -0.8712 0.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1418 0.1072 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 -0.6531 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 0.6842 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 0.8838 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 0.9909 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 1.5144 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -0.0462 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 1.6142 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 0.0536 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 -0.0382 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -2.3404 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -1.4220 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 1.0123 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 0.2052 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 -1.5036 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.6220 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 0.8608 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 2.0008 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 2.0851 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 -0.6825 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8337 2.2630 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -0.5161 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 0.1108 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 0.0861 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -2.2634 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2034 -3.3243 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 -2.2423 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 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 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92515 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 18 41 28 3 39 24 8 29 47 21 7 27 25 9 49 32 5 35 43 45 42 36 23 37 11 31 38 40 34 15 4 20 30 44 10 17 14 13 22 16 19 48 26 46 2 12 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.3 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.28 15 0.28 16 0.1 17 0.1 18 0.1 2 -0.36 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.56 4 -0.05 5 -0.05 6 0.38 7 0.08 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 7 8 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001696300000001 > <PUBCHEM_MMFF94_ENERGY> 43.1204 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18342737407931938401 11046707 91 18260546736338982699 11401426 45 12468646023378507916 11543360 7 17531251677009130204 11769659 78 18259984894481758077 12032990 46 18341894095134514005 124424 183 18272081691646686469 13214271 11 17917709063722980717 13288520 33 18260268547012175543 13675066 3 18059850645443161484 13740256 8 18410857697827228656 13760787 19 17968090859565748473 14123255 352 10591773064747157387 14251764 75 11173233270975113455 14252887 29 17418099793323655038 15209294 21 14189580719377684899 17834072 33 18113624499514852588 17959699 21 9367050165328619654 187816 3 14129062495320017989 18785283 64 18124021593253031040 193927 3 18114474447609695627 200 152 16588026788252814476 21029758 27 18201718457411312416 21637258 2 17967806193607866867 22485316 2 17968372351701086272 23402539 116 15430033223537576772 23402655 69 12035716631356244259 23559900 14 18334568083803522913 26918003 58 18341046341725975481 270888 7 10591227698807116611 2748010 2 16986609550216305325 2838139 119 10231765444131744067 5104073 3 18059571318414232354 59345606 119 18409452496381964267 6430166 295 8862938377464577946 76465 3 18269552913771653271 > <PUBCHEM_SHAPE_MULTIPOLES> 291.09 10.52 1.75 0.96 7.22 0.59 0.1 6.04 -1.76 -1.92 -0.48 -0.23 -0.04 0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 592.41 > <PUBCHEM_SHAPE_VOLUME> 170.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020774: 2,3-Epoxypropyl 4-(2-methoxyethyl)phenyl ether
