53470808 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 8 8 8 8 8 8 7 7 7 7 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 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 43 43 44 44 44 45 45 45 45 46 46 46 47 47 47 48 48 49 49 49 50 51 51 51 52 52 52 53 53 40 124 41 125 40 41 42 126 42 20 21 78 22 23 79 52 134 135 53 136 137 13 16 17 54 14 18 19 55 15 56 57 15 58 59 60 61 20 62 63 21 64 65 22 66 67 23 68 69 70 71 72 73 74 75 76 77 25 26 80 81 27 82 83 30 84 85 31 86 87 29 32 88 89 33 90 91 35 92 93 36 94 95 34 96 97 37 98 99 38 100 101 40 102 103 41 104 105 39 106 107 42 108 109 43 110 44 111 48 112 113 46 47 114 115 49 116 117 50 118 119 50 120 51 121 122 123 127 128 129 53 130 131 132 133 1 1 1 1 2 2 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 39 37 110 43 44 111 1 1 48 44 120 50 47 123 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 0.5369 10.0632 1.403 9.1972 13.1371 14.0031 16.6012 20.0653 16.6012 19.1993 16.6012 18.3332 16.6012 17.4672 17.4672 15.7352 17.4672 18.3332 19.1993 15.7352 17.4672 19.1993 20.0653 4.8671 5.7331 4.001 6.5991 17.4672 18.3332 3.135 7.4651 16.6012 19.1993 15.7352 2.269 8.3312 20.0653 14.8691 20.9313 1.403 9.1972 14.0031 21.7973 21.7973 21.7973 20.9313 21.7973 22.6634 20.9313 22.6634 20.0653 17.4672 18.3332 16.0642 17.7963 16.3891 15.9906 17.2552 16.8566 17.6793 18.0778 15.5231 15.1246 18.0778 17.6793 18.1212 17.7227 18.8007 19.5978 15.1246 15.5231 17.6793 18.0778 19.5978 18.8007 20.2773 20.6759 16.6012 20.6022 4.4685 5.2656 6.1316 5.3346 4.3996 3.6025 6.2006 6.9976 17.0687 17.8657 18.7318 17.9347 2.7365 3.5335 7.8637 7.0666 16.9997 16.2027 18.8007 19.5978 15.3366 16.1337 2.6675 1.8705 7.9326 8.7297 20.4638 19.6668 15.2677 14.4706 20.9313 22.3343 21.5853 21.1868 22.4079 22.0094 20.3207 20.7193 21.1868 21.5853 23.2003 21.5419 21.1434 23.2003 0 10.6002 12.6002 20.3753 19.5284 19.7553 17.0687 17.8657 18.7318 17.9347 16.0643 16.6012 19.7362 19.1993 10.9359 10.4359 9.4359 11.9359 1.5 0 14.3969 20.3969 11.1569 10.6569 16.3969 19.3969 17.3969 18.8969 17.8969 15.8969 15.8969 20.3969 18.8969 14.8969 14.8969 20.8969 19.3969 10.4359 10.9359 10.9359 10.4359 1 1.5 10.4359 10.9359 1.5 1 1 10.9359 10.4359 1.5 1.5 1 10.4359 10.9359 1 1.5 2.5 5.5 6 4.5 3 7 4 7.5 10.6569 11.1569 16.7069 19.7069 17.9795 17.2893 19.4795 18.7893 17.3143 18.0046 16.4795 15.7893 15.7893 16.4795 20.9795 20.2893 18.422 18.422 15.0046 14.3143 14.3143 15.0046 21.3719 21.3719 18.8143 19.5046 13.7769 20.7069 9.961 9.961 11.4109 11.4109 11.4109 11.4109 9.961 9.961 0.5251 0.5251 1.975 1.975 9.961 9.961 11.4109 11.4109 1.975 1.975 0.5251 0.5251 0.5251 0.5251 11.4109 11.4109 9.961 9.961 1.975 1.975 1.975 1.975 0.38 1.19 3.0826 2.3923 5.3923 6.0826 6.1077 5.4174 4.6077 3.9174 2.69 6.8923 7.5826 4.31 10.6259 10.7459 1.19 8.0369 7.81 6.9631 10.182 10.182 11.6319 11.6319 10.8469 11.7769 10.9669 10.0369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 570 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 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000000000000002C5800000000000000000000001E00100800000D00C18004020802C00200880020D2080000000020000008088108000800401200810004400004900088000398C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decanedioic acid;ethane-1,2-diamine;(9Z,12Z)-octadeca-9,12-dienoic acid;4-[3-(4-piperidyl)propyl]piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decanedioic acid;ethane-1,2-diamine;(9Z,12Z)-octadeca-9,12-dienoic acid;4-[3-(4-piperidinyl)propyl]piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decanedioic acid;ethane-1,2-diamine;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid;4-(3-piperidin-4-ylpropyl)piperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decanedioic acid;ethane-1,2-diamine;(9Z,12Z)-octadeca-9,12-dienoic acid;4-(3-piperidin-4-ylpropyl)piperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decanedioic acid;ethane-1,2-diamine;(9Z,12Z)-octadeca-9,12-dienoic acid;4-(3-piperidin-4-ylpropyl)piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoethylamine;(9Z,12Z)-octadeca-9,12-dienoic acid;4-[3-(4-piperidyl)propyl]piperidine;sebacic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H32O2.C13H26N2.C10H18O4.C2H8N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;11-9(12)7-5-3-1-2-4-6-8-10(13)14;3-1-2-4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);12-15H,1-11H2;1-8H2,(H,11,12)(H,13,14);1-4H2/b7-6-,10-9-;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GYWZXJSRDQIZBM-NNGZTJITSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 752.63908641 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C43H84N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 753.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)O.C1CNCCC1CCCC2CCNCC2.C(CCCCC(=O)O)CCCC(=O)O.C(CN)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.C1CNCCC1CCCC2CCNCC2.C(CCCCC(=O)O)CCCC(=O)O.C(CN)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 188 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 752.63908641 53 0 0 0 2 2 0 0 4 -1