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Showing structure for CHEM013585: 2-Propenoic acid, (5-ethyl-1,3-dioxan-5-yl)methyl ester
171789 -OEChem-10101916303D 30 30 0 0 0 0 0 0 0999 V2000 2.7702 -0.7491 1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 -1.7756 -0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 0.1012 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.5325 1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 0.5238 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 1.9056 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 0.5621 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -0.5179 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 0.1172 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 2.9511 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -1.6329 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -0.2423 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 -0.2058 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 -0.5050 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 1.8981 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 2.1932 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 0.9833 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 1.1605 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -0.6805 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -0.1887 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 0.7858 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 -0.8896 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 2.7862 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 3.0683 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 3.9253 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 -1.3046 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -2.6188 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 0.0661 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -0.4778 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 -0.7804 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 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 12 13 1 0 0 0 0 13 14 2 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> 171789 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 30 27 18 33 2 5 9 23 21 26 24 10 29 15 13 36 39 6 41 25 22 8 35 20 12 14 37 38 40 4 32 31 34 17 3 19 16 7 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 11 0.56 12 0.71 13 -0.14 14 -0.3 2 -0.56 28 0.15 29 0.15 3 -0.43 30 0.15 4 -0.57 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 10 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 4 acceptor 6 1 2 5 7 8 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00029F0D00000001 > <PUBCHEM_MMFF94_ENERGY> 37.812 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.482 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18114464474558159329 10219947 1 18341891913644373640 116883 192 18267584594062011349 12346645 6 18341327902739344564 12725867 57 18407758136184317108 12932764 1 17823715233505649483 13134695 92 18336533993218932044 14252887 29 18411980243607570242 14344429 50 17822285816364590772 15477762 27 18412260666364597063 15501101 241 17989203712012439466 16945 1 18339931522861227720 17834072 14 18341317904102958765 18186145 218 17749379383056270141 18410436 195 18408601440017208380 20201158 50 18333450936939549419 20233049 118 16805868620343218637 20279233 1 17967816067510723307 20339313 130 18410017632510597577 20361792 2 18339653243250352223 20369508 70 18041266730085967611 20559304 39 18201162138960956817 20645477 70 18335699494453878823 20711985 327 18343587317360993692 20711985 344 17974856060058857224 20871998 22 18341048498015829510 21524375 3 17474400547874597156 23419403 2 17826196749613967772 276578 36 10231750085264811564 3060560 45 18199757001707840692 3248919 1 18130519620962278523 6049 1 17604163630848338969 6442390 28 9366759941234599293 7364860 26 18339642364103816876 74978 22 18334303101696024531 7615 1 17845669126480164729 81228 2 17975140837849919016 81539 233 18044098079875676340 > <PUBCHEM_SHAPE_MULTIPOLES> 264.64 6.2 2.07 1.15 7.93 1.51 -0.05 -2.68 -0.11 -1.91 0.19 -0.08 -0.14 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 525.293 > <PUBCHEM_SHAPE_VOLUME> 154.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM013585: 2-Propenoic acid, (5-ethyl-1,3-dioxan-5-yl)methyl ester
