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18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 39 40 40 45 45 45 46 46 46 47 47 47 48 48 48 49 49 50 50 51 52 53 53 53 54 54 54 55 55 56 56 57 57 57 58 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 66 67 67 67 68 68 68 69 69 70 70 71 71 72 72 73 74 75 75 76 76 77 77 78 78 79 79 79 80 80 80 81 82 83 84 85 86 87 87 88 88 89 89 90 90 91 92 93 93 93 94 94 29 39 30 40 29 117 30 118 41 42 43 44 51 52 93 169 94 170 95 171 96 172 95 96 27 35 41 28 36 42 29 33 43 30 34 44 39 51 125 40 52 126 55 57 79 56 58 80 83 85 161 84 86 162 29 31 97 30 32 98 37 99 100 38 101 102 41 45 103 42 46 104 37 105 106 38 107 108 109 110 111 112 43 47 44 48 49 113 114 50 115 116 119 120 121 122 123 124 61 63 62 64 53 54 55 59 127 56 60 128 129 130 131 132 65 67 133 66 68 134 65 135 66 136 75 137 76 138 77 139 78 140 69 70 71 141 142 72 143 144 73 87 74 88 73 85 74 86 83 84 81 145 82 146 81 147 82 148 149 150 151 152 153 154 155 156 89 90 157 158 91 159 92 160 91 163 92 164 165 166 94 95 167 96 168 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 27 17 31 29 97 2 1 28 18 32 30 98 2 1 29 1 19 3 27 2 1 30 2 20 4 28 2 1 33 19 45 41 103 2 1 34 20 46 42 104 2 1 39 1 21 43 47 1 1 40 2 22 44 48 1 1 53 51 55 59 127 1 1 54 52 56 60 128 1 1 57 23 65 67 133 1 1 58 24 66 68 134 1 1 93 11 95 94 167 2 1 94 12 96 93 168 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 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16.6846 14.9525 17.5506 14.2525 2.7472 11.9394 12.6979 0.4341 1.1926 15.8043 4.2989 12.9741 12.1638 1.4688 0.6584 11.5888 11.5053 0.0835 0 16.3655 16.8316 4.8602 5.3262 13.3142 1.8089 14.5611 15.0415 15.775 3.0558 3.5362 4.2697 16.7759 5.2706 17.1108 5.6054 18.415 17.6167 6.9097 6.1114 19.6354 8.1301 16.5867 5.0813 14.9372 3.4319 17.7289 6.2236 20.3726 19.9741 8.8673 8.4688 15.1004 3.595 17.892 6.3867 20.0876 20.3243 19.48 8.5823 8.819 7.9747 16.5777 5.0724 20.9978 9.4925 16.5867 5.0813 20.1861 8.6808 18.0164 6.5111 16.5738 5.0685 16.3555 17.2215 15.2816 17.2215 13.5496 18.9536 12.566 9.9995 13.1436 10.5772 16.5387 13.9722 13.3329 10.7665 10.3639 7.7974 0.31 2.81 1.31 1.81 2.81 0.31 15.1335 12.5671 13.9642 11.3977 11.8672 9.3008 10.3636 7.7972 6.1735 3.607 14.1386 11.5721 13.5539 10.9875 13.9307 11.3642 14.9591 12.3926 15.5319 12.9655 14.7901 12.2236 12.3639 9.7974 15.5437 12.9773 13.2262 10.6598 15.3693 12.8029 11.3849 8.8185 16.3642 13.7978 10.8672 8.3008 10.3706 7.8041 10.8914 8.325 9.3221 6.7557 9.329 6.7625 16.9489 14.3825 16.7745 14.2081 8.8221 6.2557 8.8221 6.2557 7.8221 5.2557 7.8221 5.2557 7.3221 4.7557 17.9438 15.3774 17.7694 15.203 10.8536 8.2872 18.3541 15.7877 6.2806 3.7142 7.0438 4.4773 7.3153 4.7488 5.7528 3.1864 6.2737 3.7072 1.31 1.81 1.81 1.31 14.4873 11.9209 13.6771 13.3414 11.1107 10.7749 14.5966 12.0302 16.0707 15.8937 13.5043 13.3273 15.2491 14.4239 12.6827 11.8574 14.7683 15.415 12.2019 12.8485 12.5268 9.9604 11.5115 10.778 11.2584 8.9451 8.2116 8.6919 12.1793 9.6128 10.9906 8.4241 11.3643 11.3673 8.7978 8.8009 9.7414 7.175 9.0128 6.4463 16.6945 14.1281 16.412 13.8456 8.7144 9.4047 6.148 6.8383 18.3063 15.7399 18.0238 15.4573 10.3131 11.1573 11.3941 7.7467 8.5909 8.8276 18.9709 16.4045 7.0955 4.5291 7.6315 5.065 5.6234 3.0569 5.1329 2.5664 5.9657 3.3993 1 2.12 0 3.12 1.62 1.5 8 8 8 8 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 25 25 26 26 27 28 29 30 33 34 39 40 49 49 50 50 53 54 57 58 61 62 63 64 69 69 70 70 71 71 72 72 73 74 75 76 77 78 83 84 87 88 89 90 93 94 83 85 84 86 97 98 3 4 45 46 21 22 61 63 62 64 51 52 133 134 75 76 77 78 73 87 74 88 73 85 74 86 83 84 81 82 81 82 89 90 91 92 91 92 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00000000000000000000000000000162C58B163C78C1830000000058C1FE00001E00100800000D3CE19E063EC8F3C99600A80335F75C0282802031022008D9A1F864991B70FEC0D1B59F600865B600DDC807DB98C28E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-(phenylmethyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>a</I><I>R</I>,9<I>R</I>)-<I>N</I>-[(1<I>S</I>,2<I>S</I>,4<I>R</I>,7<I>S</I>)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodecan-4-yl]-7-methyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinoline-9-carboxamide;(2<I>R</I>,3<I>R</I>)-2,3-dihydroxybutanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-7-methyl-N-[(1S,2S,4R,7S)-4-methyl-2-oxidanyl-5,8-bis(oxidanylidene)-7-(phenylmethyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-bis(oxidanyl)butanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-diketo-4-methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxysuccinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;1-,2-/m111/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CJMJLDQKTOJACI-BGQAIRJTSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1312.54407637 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C70H76N10O16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1313.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 352 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1312.54407637 96 14 14 0 0 0 0 0 3 -1