44150313 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 31 32 32 32 32 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 50 50 51 51 52 52 52 53 53 53 54 54 54 54 55 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 61 61 62 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 69 69 69 71 71 14 18 15 19 20 26 21 27 48 152 49 153 48 49 70 165 70 12 13 16 17 22 24 23 25 18 20 72 19 21 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 28 88 29 89 30 90 31 91 28 30 29 31 92 93 94 95 34 36 96 97 35 37 98 99 38 100 101 39 102 103 40 104 105 41 106 107 42 108 109 43 110 111 44 112 113 45 114 115 46 116 117 47 118 119 48 120 121 49 122 123 50 124 51 125 52 126 53 127 60 128 129 61 130 131 56 58 132 133 57 59 134 135 62 136 137 63 138 139 64 140 141 65 142 143 62 144 63 145 146 147 66 148 149 67 150 151 154 155 156 157 158 159 69 70 71 160 161 162 163 164 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 1 1 1 1 1 14 1 18 20 72 3 1 15 2 19 21 73 3 1 46 42 124 50 52 126 1 1 47 43 125 51 53 127 1 1 60 52 144 62 56 146 1 1 61 53 145 63 57 147 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 18.2663 17.5342 17.9002 17.9002 13.1371 0.5369 14.0031 1.403 4.001 4.8671 17.9002 17.9002 17.9002 18.7663 17.0342 18.9002 16.9002 19.2663 16.5342 18.7663 17.0342 18.7663 18.7663 17.0342 17.0342 17.9002 17.9002 18.7663 18.7663 17.0342 17.0342 17.4672 4.8671 18.3332 5.7331 16.6012 4.001 19.1993 6.5991 15.7352 3.135 20.0653 7.4651 14.8691 2.269 20.9313 8.3312 14.0031 1.403 21.7973 9.1972 21.7973 9.1972 21.7973 9.1972 21.7973 9.1972 20.9313 8.3312 22.6634 10.0632 22.6634 10.0632 20.9313 8.3312 20.0653 7.4651 5.7331 6.5991 4.8671 5.7331 18.1674 17.6331 18.9002 19.5202 18.9002 16.9002 16.2802 16.9002 19.8489 19.3739 15.9516 16.4265 18.9783 19.3768 16.8221 16.4236 19.3032 19.3032 16.4973 16.4973 19.3032 19.3032 16.4973 16.4973 17.0687 17.8657 4.4685 5.2656 18.7318 17.9347 6.1316 5.3346 16.9997 16.2027 4.3996 3.6025 18.8007 19.5978 6.2006 6.9976 15.3366 16.1337 2.7365 3.5335 20.4638 19.6668 7.8637 7.0666 15.2677 14.4706 2.6675 1.8705 20.9313 8.3312 22.3343 9.7341 21.5853 21.1868 8.9851 8.5866 22.4079 22.0094 9.8078 9.4092 21.1868 21.5853 8.5866 8.9851 20.3207 20.7193 7.7206 8.1191 23.2003 10.6002 23.2003 10.6002 21.5419 21.1434 8.9417 8.5432 12.6002 0 20.3753 19.5284 19.7553 7.7751 6.9282 7.1551 6.2891 7.136 6.9091 6.27 5.1962 3.4641 13.3426 0.6106 10.9766 2.9766 17.4532 7.0716 15.9532 5.5716 17.1085 15.6085 6.9766 7.9766 5.9766 12.4766 1.4766 6.9766 6.9766 13.3426 0.6106 11.4766 2.4766 8.4766 5.4766 8.4766 5.4766 9.9766 3.9766 9.4766 4.4766 9.4766 4.4766 16.9532 6.5716 17.4532 7.0716 17.4532 7.0716 16.9532 6.5716 16.9532 6.5716 17.4532 7.0716 17.4532 7.0716 16.9532 6.5716 16.9532 6.5716 17.4532 7.0716 18.4532 8.0716 21.4532 11.0716 20.4532 10.0716 21.9532 11.5716 18.9532 8.5716 19.9532 9.5716 22.9532 12.5716 23.4532 13.0716 17.1085 16.6085 16.6085 18.1085 12.3161 1.6371 6.3566 6.9766 7.5966 7.5966 6.9766 6.3566 13.1306 13.9532 0.8226 0 10.894 11.5843 3.0592 2.3689 8.1666 5.7866 8.1666 5.7866 9.7866 4.1666 9.7866 4.1666 16.4783 16.4783 6.0967 6.0967 17.9282 17.9282 7.5466 7.5466 17.9282 17.9282 7.5466 7.5466 16.4783 16.4783 6.0967 6.0967 16.4783 16.4783 6.0967 6.0967 17.9282 17.9282 7.5466 7.5466 17.9282 17.9282 7.5466 7.5466 16.3332 5.9516 17.1432 6.7616 19.0358 18.3456 8.6542 7.9639 21.3456 22.0358 10.9639 11.6542 20.5609 19.8706 10.1793 9.489 22.0609 21.3706 11.6793 10.989 18.6432 8.2616 20.2632 9.8816 22.8456 23.5358 12.4639 13.1542 17.1432 6.7616 23.9901 23.7632 22.9163 13.6085 13.3816 12.5347 16.0716 16.2985 17.1455 18.4185 18.4185 16.7985 8 8 8 8 3 3 8 8 8 8 8 8 8 8 12 12 13 13 14 15 22 23 24 25 26 26 27 27 22 24 23 25 20 21 28 29 30 31 28 30 29 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 734 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000001224000000000000306000000000000000014000001A00000800000E14A09802320E80000600880220D208000208002020000888010608C80D263284311A827820A5C0110AB88788C8F08FA0000000000000004000000000000000000000000000 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;2-methylprop-2-enoic 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 2-methyl-2-propenoic 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-methylprop-2-enoic 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 2-methylprop-2-enoic 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 2-methylprop-2-enoic 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;methacrylic acid;(9Z,12Z)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24O4.2C18H32O2.C4H6O2/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;1-3(2)4(5)6/h3-10,19-20H,11-14H2,1-2H3;2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1H2,2H3,(H,5,6)/b;2*7-6-,10-9-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PRLAPWVXPSXCHG-MBEAJWAWSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 986.68469919 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C61H94O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 987.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.CC(=C)C(=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 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CC(=C)C(=O)O.CC(C1=CC=C(C=C1)OCC2OC2)(C3=CC=C(C=C3)OCC4OC4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 986.68469919 71 2 0 2 4 4 0 0 4 1