44367271 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 16 16 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 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 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 2 2 3 3 4 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 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 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 53 53 54 54 54 55 55 55 56 57 58 59 60 61 62 62 63 63 64 65 66 66 67 67 68 68 69 69 70 70 71 71 72 73 41 53 42 53 39 47 40 48 37 38 39 40 49 50 51 52 56 57 27 37 80 28 38 81 31 49 98 32 50 99 45 51 108 46 52 109 43 56 118 44 57 119 58 62 59 63 60 64 61 65 29 39 74 30 40 75 33 34 76 35 36 77 37 41 78 38 42 79 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 48 51 100 47 52 101 49 54 102 50 55 103 104 105 106 107 110 111 112 113 114 115 116 117 58 59 60 61 120 121 64 66 65 67 68 69 70 122 71 123 72 124 73 125 72 126 73 127 128 129 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 27 15 29 39 74 3 1 28 16 30 40 75 3 1 31 17 37 41 78 3 1 32 18 38 42 79 3 1 43 21 48 51 100 3 1 44 22 47 52 101 3 1 45 19 49 54 102 3 1 46 20 50 55 103 3 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 10.7015 9.6225 8.2452 14.0131 12.7764 9.5966 9.0693 13.2319 15.0473 7.2476 16.5913 5.6183 15.5692 6.6402 11.2247 11.1215 13.5536 8.764 15.5121 6.7092 16.265 5.9478 17.4008 4.807 19.0123 3.1979 10.2549 12.0673 10.434 11.9027 12.5673 9.7854 11.3756 9.6716 10.9662 12.6746 12.0251 10.3323 9.2235 13.0673 11.5809 9.5399 15.3492 6.8644 15.1104 7.1355 7.4286 14.8022 14.4331 7.8468 15.5947 6.6154 10.0242 15.9476 6.3065 16.375 5.8357 17.2907 4.9191 18.0965 4.1146 18.3165 3.8903 19.1223 3.0858 18.4151 3.7896 20.0825 2.1247 19.3658 2.838 20.2051 2 10.7925 11.5347 9.8503 11.8006 12.9129 9.4529 11.5301 10.8264 11.1668 11.9594 11.5844 9.2704 9.1988 10.0727 11.1836 10.3855 10.7488 13.0688 13.1532 12.2805 11.0917 11.7822 9.0506 10.1578 13.755 8.5764 15.5261 6.3083 15.7046 6.5389 6.8172 7.8838 15.4138 14.3461 16.1131 6.1098 9.4042 10.5432 15.6085 16.4666 16.2867 6.6532 5.7925 5.9597 16.7645 5.449 18.0283 4.184 17.9114 4.2926 20.5778 1.6302 19.4316 2.7709 20.7738 1.4308 -1.4567 0.1948 -3.6629 3.6122 -3.6348 3.6753 -4.9776 4.9232 -2.2458 2.3457 1.274 -1.2446 4.1487 -4.1567 -3.6252 3.6122 -1.9326 2.0168 0.1948 -0.1412 2.5625 -2.569 4.9521 -4.9562 3.7676 -3.7684 -3.9765 3.9369 -4.9604 4.9232 -2.0972 2.1608 -5.2972 -5.6074 5.2739 5.559 -2.9747 2.998 -3.9896 3.9369 -1.9326 1.1914 2.1608 -2.1693 -0.7209 0.7981 -3.0328 2.998 -1.4567 1.5451 1.1914 -1.1683 -0.7209 -1.2679 1.3574 3.5564 -3.5628 3.9581 -3.9625 3.3659 -3.3686 5.3538 -5.356 4.7615 -4.762 6.3907 -6.3927 5.1652 -5.1637 6.8165 -6.8165 6.1996 -6.1978 -4.2854 4.2543 -4.7516 5.5348 -2.6119 2.6841 -4.1648 4.1575 -5.8809 -5.506 -4.7134 -5.1347 -6.0086 -6.0801 5.8545 5.4913 4.6933 5.0804 5.9531 6.0376 -2.3134 -1.3462 1.5722 1.1402 -2.519 2.6077 2.755 -1.8952 -0.544 0.6294 -3.1357 -2.6119 3.1 2.5781 0.0426 0.0174 -0.7209 -0.3818 -1.7869 -1.607 -0.7488 1.8713 1.7041 0.8434 2.1953 -2.2008 2.7497 -2.7525 6.7521 -6.7552 4.7922 -4.7897 7.433 -7.4328 6.4464 -6.4435 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 25 25 26 26 27 28 31 32 43 44 45 46 58 59 62 62 63 63 64 65 66 67 68 69 70 71 58 62 59 63 60 64 61 65 29 30 41 42 21 22 54 55 60 61 64 66 65 67 68 69 70 71 72 73 72 73 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC006000000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B2C81408A80135F75C0082812437123008D8A1B874D80A60FEE0D1B197208866B600D8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[11,24-diisopropyl-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-20-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]-2-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[11,24-diisopropyl-3,6,10,13,16,19,23,26-octaketo-4,17-dimethyl-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H56N12O12S2/c1-22(2)36-46(68)70-17-32(54-40(62)30-15-48-26-11-7-9-13-28(26)52-30)42(64)50-25(6)39(61)57-35-20-73-21-72-19-34(44(66)58-36)56-38(60)24(5)51-43(65)33(18-71-47(69)37(23(3)4)59-45(35)67)55-41(63)31-16-49-27-12-8-10-14-29(27)53-31/h7-16,22-25,32-37H,17-21H2,1-6H3,(H,50,64)(H,51,65)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,66)(H,59,67) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UPHRNHFWDZRQFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1044.35820762 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H56N12O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1045.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC2CSCSCC(C(=O)NC(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)NC(=O)C(NC(=O)C(COC(=O)C(NC2=O)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC2CSCSCC(C(=O)NC(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)NC(=O)C(NC(=O)C(COC(=O)C(NC2=O)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 388 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1044.35820762 73 8 0 8 0 0 0 0 1 -1