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11.0917 11.7822 9.0506 10.1578 12.9129 9.4529 10.7925 11.5347 13.755 8.5764 9.8503 11.8006 11.5301 10.8264 15.7046 6.5389 11.1668 11.9594 11.5844 9.2704 9.1988 10.0727 11.1836 10.3855 10.7488 13.0688 13.1532 12.2805 15.5261 6.3083 16.1131 6.1098 6.8172 7.8838 15.4138 14.3461 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 -1.5803 -2.3779 -0.5623 0.2086 -3.6348 3.6753 -3.6629 3.6122 -2.2458 2.3457 -4.9776 4.9232 1.274 -1.2446 4.1487 -4.1567 -1.9326 2.0168 -3.6252 3.6122 0.1948 -0.1412 2.5625 -2.569 4.9521 -4.9562 3.7676 -3.7684 -0.7209 -1.9326 1.1914 -2.0972 2.1608 -3.9765 3.9369 -2.9747 2.998 -4.9604 4.9232 -1.4567 1.5451 -0.7209 0.7981 -3.9896 3.9369 -5.2972 -5.6074 5.2739 5.559 2.1608 -2.1693 -3.0328 2.998 -1.2679 1.3574 1.1914 -1.1683 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 -0.7209 -0.3818 -2.3134 -1.3462 1.5722 1.1402 -2.6119 2.6841 -4.2854 4.2543 -2.519 2.6077 -4.7516 5.5348 -4.1648 4.1575 -0.544 0.6294 -5.8809 -5.506 -4.7134 -5.1347 -6.0086 -6.0801 5.8545 5.4913 4.6933 5.0804 5.9531 6.0376 2.755 -1.8952 0.0426 0.0174 -3.1357 -2.6119 3.1 2.5781 -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 27 27 28 28 29 29 30 30 34 35 36 37 44 45 52 53 62 63 66 66 67 67 68 69 70 71 72 73 74 75 62 66 63 67 64 68 65 69 32 33 40 41 56 57 25 26 64 65 68 70 69 71 72 73 74 75 76 77 76 77 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 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 00000371F07FFE006000000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B2C8140AA80135F75C70C2812437123008D8A1B874D80A60FEE0D1B197208866B600D8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[11,24-diisopropyl-4,17-dimethyl-3,6,10,13,16,19,23,26,28,28,30,30-dodecaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda6,30lambda6-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaoxo-20-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28lambda6,30lambda6-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28&lambda;<SUP>6</SUP>,30&lambda;<SUP>6</SUP>-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda6,30lambda6-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28lambda6,30lambda6-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaketo-4,17-dimethyl-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda6,30lambda6-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/C47H56N12O16S2/c1-22(2)36-46(68)74-17-32(54-40(62)30-15-48-26-11-7-9-13-28(26)52-30)42(64)50-25(6)39(61)57-35-20-77(72,73)21-76(70,71)19-34(44(66)58-36)56-38(60)24(5)51-43(65)33(18-75-47(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 ATAXHRBFFPUYHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1108.33786609 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H56N12O16S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1109.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC2CS(=O)(=O)CS(=O)(=O)CC(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)NC2CS(=O)(=O)CS(=O)(=O)CC(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 2021.05.07 422 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1108.33786609 77 8 0 8 0 0 0 0 1 -1