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Showing structure for CHEM023881: 5-Oxoheptyl glucosinolate
157009784 -OEChem-03242317373D 54 54 0 1 0 0 0 0 0999 V2000 0.4302 -0.3446 2.0815 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 -1.3712 0.1212 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 1.0480 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 4.6119 1.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 4.2228 -1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4254 2.1412 2.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 0.5800 -2.7498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 -1.0439 0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -1.3066 -1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 -2.8108 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -1.4053 -1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -0.2135 0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -2.0200 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 3.3526 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2975 3.3613 -0.6152 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3420 2.2601 1.5699 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4670 1.9519 -1.1886 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1134 0.9159 0.8709 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5362 1.9098 -2.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -1.7678 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 -2.6189 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 -2.7668 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2875 -3.6026 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -3.0724 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -1.6953 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -0.8129 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 0.4972 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 3.2397 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 3.7595 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 2.5629 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 1.5873 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 0.5439 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 2.2001 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 2.5628 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 4.7526 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 3.8738 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 1.8533 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -3.6040 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -2.1827 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -3.2378 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -1.7728 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -3.6719 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -4.6254 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 0.5740 -3.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -3.7511 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -3.0484 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -0.6210 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 -1.3475 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 0.3319 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 1.0560 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6015 1.1237 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -3.0933 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -1.5922 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 -0.3215 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 13 1 0 0 0 0 9 25 2 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009784 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 34 3 61 49 46 5 20 47 17 7 66 62 65 69 24 63 28 57 56 30 29 22 40 58 53 54 14 27 71 38 25 31 42 68 43 64 16 52 21 12 67 45 13 2 41 44 60 48 26 36 8 15 4 32 50 70 39 6 35 11 23 55 19 51 37 33 10 59 9 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.37 10 -0.68 11 -0.68 12 -0.68 13 -0.51 14 0.28 15 0.28 16 0.28 17 0.28 18 0.51 19 0.28 2 0.73 20 0.53 21 0.06 24 0.06 25 0.45 26 0.06 3 -0.56 35 0.4 36 0.4 37 0.4 4 -0.68 44 0.4 5 -0.68 52 0.5 53 0.5 54 0.5 6 -0.68 7 -0.68 8 -0.12 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 4 2 10 11 12 anion 4 21 22 23 24 hydrophobe 6 3 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 095BC77800000001 > <PUBCHEM_MMFF94_ENERGY> 48.7418 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.399 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17838575115643085304 11582403 64 15186272943127251624 11725454 13 15471413712979691385 12147406 95 17556007340934999447 12156800 1 17843427114416775805 12788726 201 18339373980651440550 13004483 165 18337381665476655658 1361 2 16245736401755016581 13947920 75 18196117515610153030 14114211 68 17396152691183253079 144659 178 18267581488806158529 14955137 171 18408892849612393387 15210252 30 18261107512923024626 18336668 15 18187922919234426951 18769570 83 18334566962790795610 20465049 17 18124060020662212907 20567600 299 18051127287475774918 20600515 1 18131355236540037367 21304303 64 17240485866204972654 23419403 2 17908669025295701664 238 59 17050502544694513205 2818148 4 18049454926691903531 35225 105 17554017976111719301 6287921 2 17686328077365944199 6443956 14 18124028198790516192 81228 2 18335144172452293202 84936 182 17618226542859112326 9925002 15 18338536186934405832 9981440 41 13788866914817998415 > <PUBCHEM_SHAPE_MULTIPOLES> 499.67 7.83 5.76 2.09 2.62 4.34 0.39 -7.56 1.48 -0.69 -0.08 -0.71 1.27 -1.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 955.423 > <PUBCHEM_SHAPE_VOLUME> 306.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023881: 5-Oxoheptyl glucosinolate
