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1 30 16 33 42 81 1 1 31 1 2 27 82 1 1 43 19 55 40 96 2 1 48 20 57 46 106 2 1 51 21 56 54 113 2 1 52 22 58 53 114 2 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 5.1561 3.5945 7.4893 5.1634 3.4102 5.791 6.3055 2 5.3673 9.4962 2.2567 10.5683 6.5522 8.915 4.8178 7.3148 3.3268 7.9722 2.6273 9.6988 4.8602 9.9588 4.4323 10.511 5.9104 12.3528 4.2798 5.5568 6.9893 6.8553 4.5534 5.0304 7.5001 4.372 6.0063 6.7753 6.4893 5.5034 4.0308 2.9978 4.0198 5.9024 3.301 7.1605 8.4844 8.8224 8.3137 9.4251 2.657 8.3335 3.9073 9.1607 8.4217 4.2104 4.2778 2.9304 10.3203 9.6065 2.7609 5.5992 9.8359 5.3853 10.6339 6.1243 11.5548 4.2184 11.309 4.9574 12.2299 3.2211 11.1651 4.7503 13.0707 2.9904 11.9915 3.7602 12.9507 5.0898 4.9427 7.1711 7.4715 4.3594 4.737 7.7106 5.5002 6.2303 6.0497 5.7968 4.9572 4.0117 3.4111 4.0499 4.3934 3.525 3.6461 3.4889 6.5773 6.9499 7.7436 8.5937 9.0947 8.3752 8.3424 8.9331 8.2851 9.9923 3.1174 2.2417 2.1966 7.7554 8.5574 8.9116 3.8786 9.7643 8.985 8.0954 2.0216 3.6196 4.3984 10.3161 4.1452 4.8835 4.4105 10.0439 10.8753 10.5966 3.1033 2.244 2.4184 4.9929 10.5297 6.7151 11.631 2.7677 10.5914 5.2133 13.6389 2.3988 11.9129 3.6298 13.4469 -1.0335 -0.519 3.6522 -4.0802 1.9957 -2.8967 4.6352 -0.6376 -5.5987 -1.7725 -3.9555 1.9957 -3.4978 4.6021 2.6172 -3.5625 0.4232 -1.5599 -2.2635 0.7263 -3.1272 3.2199 -5.0809 5.8073 -6.4283 5.0278 0.7263 3.2909 -1.7437 -4.4507 -0.2355 4.1412 -5.2151 1.7221 -1.5599 -2.7205 3.6522 5.0222 4.1104 -0.5716 3.2199 -4.7539 -1.5245 -6.1557 -5.039 -1.0335 -3.5164 -0.2355 1.1657 -2.4924 -3.4304 2.6172 3.2909 -4.3833 -1.7384 -3.2165 -0.6812 1.7221 0.0334 -3.8009 4.2123 -4.7778 4.8149 -5.4515 4.4251 -6.0578 6.41 -6.7315 6.0202 -6.3582 7.4416 -7.7523 6.635 -7.374 8.0757 -8.0757 7.6697 0.984 3.3766 -0.9134 -4.3816 -0.8243 3.5949 -4.632 -1.9182 -0.9818 4.7289 5.5684 5.3155 4.7301 4.0913 3.4906 3.7146 3.5935 2.7251 -2.1153 -5.9451 -6.7388 -6.3662 -5.6492 -4.9297 -4.4286 -4.1357 -3.4877 -2.897 0.0149 1.581 1.626 0.7504 -2.7164 -3.0705 -2.2684 -2.8111 2.4753 3.5501 2.7638 -2.1309 -4.5713 -4.9742 0.6691 -2.3441 -1.8711 -1.1328 -1.2362 -0.9576 -0.1262 0.5502 0.3758 -0.4835 -2.5216 2.9782 -5.2635 3.8098 -5.9353 7.6767 -8.1647 6.3868 -7.5597 8.6907 -8.6819 8.0414 8 8 8 8 8 8 8 8 5 5 5 5 5 6 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 25 25 26 26 27 28 29 30 31 43 48 51 52 62 63 66 66 67 67 68 69 70 71 72 73 74 75 62 66 63 67 64 68 65 69 78 32 80 33 2 55 57 21 22 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 2200 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC006000000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B3C81408A80135F75C0082812437123008D8A1B874D80A60FEE0D1B197208866B600F8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-2,4,12,15,17,25-hexamethyl-27-(methylthio)-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-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]-2-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>R</I>,4<I>S</I>,7<I>R</I>,11<I>S</I>,14<I>R</I>,17<I>S</I>,20<I>R</I>,24<I>S</I>,27<I>R</I>)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-11,24-diisopropyl-3,6,10,13,16,19,23,26-octaketo-2,4,12,15,17,25-hexamethyl-27-(methylthio)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40+,51+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AUJXLBOHYWTPFV-GZDFGHDKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1100.42080787 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H64N12O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1101.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C(=O)N([C@H]2CS[C@H]([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 352 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1100.42080787 77 9 9 0 0 0 0 0 1 -1