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1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 20 1 25 28 82 3 1 21 2 26 29 83 3 1 43 35 117 50 130 53 2 1 52 49 133 55 56 135 1 1 53 50 134 60 144 65 2 1 61 56 145 62 58 146 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 24.1641 22.4321 23.7981 23.7981 19.1993 20.0653 0.5369 1.403 23.7981 10.9292 10.0632 11.7953 9.1972 12.6613 8.3312 13.5273 7.4651 23.7981 23.7981 24.6641 22.9321 14.3933 24.7981 22.7981 25.1641 23.4321 6.5991 24.6641 22.9321 15.2594 22.9321 22.9321 24.6641 24.6641 5.7331 23.7981 23.7981 22.9321 22.9321 24.6641 24.6641 16.1254 4.8671 23.5294 24.3954 22.6634 25.2614 21.7973 26.1275 4.001 20.9313 26.9935 3.135 20.0653 27.8595 27.8595 27.8595 27.8595 26.9935 2.269 28.7255 28.7255 26.9935 26.1275 1.403 11.3278 10.5307 9.6647 10.4617 11.3967 12.1938 9.5957 8.7987 13.0598 12.2628 7.9326 8.7297 13.1288 13.9258 7.8637 7.0666 24.0652 22.3332 14.7919 13.9948 24.7981 25.4181 24.7981 22.7981 22.1781 22.7981 25.7467 25.2718 23.5397 24.0147 6.2006 6.9976 24.8762 25.2747 22.72 22.3215 14.8608 15.6579 22.3951 22.3951 25.201 25.201 6.1316 5.3346 22.3951 22.3951 25.201 25.201 16.4354 16.6623 15.8154 4.8671 23.1309 23.9279 24.7939 23.9969 23.0619 22.2648 24.8629 25.66 21.3988 22.1959 26.526 25.7289 4.001 21.3298 20.5328 26.9935 3.135 28.3965 27.6475 27.2489 28.4701 28.0716 27.2489 27.6475 26.3829 26.7814 2.269 29.2625 29.2625 27.6041 27.2055 18.6623 26.4375 25.5905 25.8175 0 13.3426 0.6106 10.9766 2.9766 17.4532 15.9532 12.4351 10.9351 6.9766 12.4351 11.9351 11.9351 12.4351 12.4351 11.9351 11.9351 12.4351 7.9766 5.9766 12.4766 1.4766 12.4351 6.9766 6.9766 13.3426 0.6106 11.9351 11.4766 2.4766 11.9351 8.4766 5.4766 8.4766 5.4766 12.4351 9.9766 3.9766 9.4766 4.4766 9.4766 4.4766 12.4351 11.9351 16.9532 17.4532 17.4532 16.9532 16.9532 17.4532 12.4351 17.4532 16.9532 11.9351 16.9532 17.4532 18.4532 21.4532 20.4532 21.9532 12.4351 18.9532 19.9532 22.9532 23.4532 11.9351 12.91 12.91 11.4601 11.4601 11.4601 11.4601 12.91 12.91 12.91 12.91 11.4601 11.4601 11.4601 11.4601 12.91 12.91 12.3161 1.6371 12.91 12.91 6.3566 6.9766 7.5966 7.5966 6.9766 6.3566 13.1306 13.9532 0 0.8226 11.4601 11.4601 10.894 11.5843 3.0592 2.3689 11.4601 11.4601 8.1666 5.7866 8.1666 5.7866 12.91 12.91 9.7866 4.1666 9.7866 4.1666 11.8981 12.7451 12.972 11.3151 16.4783 16.4783 17.9282 17.9282 17.9282 17.9282 16.4783 16.4783 16.4783 16.4783 17.9282 17.9282 13.0551 17.9282 17.9282 16.3332 11.3151 17.1432 19.0358 18.3456 21.3456 22.0358 20.5609 19.8706 22.0609 21.3706 13.0551 18.6432 20.2632 22.8456 23.5358 17.1432 23.9901 23.7632 22.9163 12.1251 8 8 8 8 3 3 8 8 8 8 8 8 8 8 18 18 19 19 20 21 31 32 33 34 36 36 37 37 31 33 32 34 28 29 38 39 40 41 38 40 39 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 917 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000001224000000000000306000000000000000014000001A00000800000E14A09802320E80000600880220D208000208002020000888010608C80D263284311A827820A5C0110AB98788C8F08FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[1-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane;(2E,4E)-octadeca-2,4-dienoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-octadeca-2,4-dienoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;2-[[4-[2-[4-(2-oxiranylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,4<I>E</I>)-octadeca-2,4-dienoic acid;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-octadeca-2,4-dienoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-octadeca-2,4-dienoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[1-(4-glycidoxyphenyl)-1-methyl-ethyl]phenoxy]methyl]oxirane;(2E,4E)-octadeca-2,4-dienoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24O4.2C18H32O2/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10,19-20H,11-14H2,1-2H3;14-17H,2-13H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;15-14+,17-16+;7-6-,10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LPPCZEDRKHALHD-MVDJRNLVSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 900.64791976 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C57H88O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 901.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCC=CC=CC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC/C=C/C=C/C(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 900.64791976 65 2 0 2 4 4 0 0 3 3