53462546 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 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 23 23 24 24 26 26 26 27 27 27 28 28 28 30 30 31 31 33 33 34 34 35 35 36 36 36 37 37 37 38 39 42 42 42 44 44 45 45 46 47 47 49 49 49 50 51 51 51 52 52 52 53 53 53 54 54 54 38 39 24 89 25 30 102 29 32 40 41 43 48 19 25 60 21 40 69 23 51 77 28 43 78 32 41 82 31 33 29 54 84 46 103 104 20 29 55 26 27 56 24 25 57 23 36 37 58 32 59 42 61 62 63 64 65 66 67 30 41 68 49 70 34 39 35 38 40 47 43 46 71 72 73 74 75 76 44 45 79 80 81 48 52 50 53 48 50 83 85 86 87 88 90 91 92 93 94 95 96 97 98 99 100 101 1 1 1 1 2 1 1 2 2 2 2 2 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 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 2 1 1 1 1 1 1 2 2 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 1 19 11 20 29 55 3 1 21 12 24 25 57 3 1 23 13 22 32 59 3 1 24 2 21 42 61 3 1 28 14 30 41 68 3 1 30 4 28 49 70 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 8.0378 6.3241 3.7088 9.7515 4.6152 13.2154 7.1611 12.3667 8.9144 11.5679 4.5921 5.4292 13.1922 10.6464 11.4834 8.0378 2.8833 11.5679 3.7319 2.8602 5.4407 11.4603 12.332 6.3125 4.5806 2 2.8486 10.6348 3.7435 9.763 7.1717 12.3436 8.9038 6.2778 9.7977 11.4487 10.6001 8.9038 7.1717 6.2894 11.495 7.1727 9.7862 9.7977 6.2778 10.7038 5.3717 10.7038 8.9029 5.3717 13.1807 9.7862 6.2894 2.8949 4.2724 3.3935 5.9741 11.4675 12.8725 5.1326 5.7792 2.3162 1.4667 1.6838 2.2287 2.8414 3.4686 10.1015 4.8887 9.2226 12.0687 11.4416 10.8288 10.2839 10.0668 10.9163 13.7327 11.1868 6.8565 7.706 7.4889 10.9429 4.836 2.3428 8.5867 8.3696 9.219 4.836 6.8645 13.8006 13.1735 12.5607 9.1662 9.779 10.4061 5.6694 6.2965 6.9093 3.5148 2.902 2.2749 9.211 12.106 11.5655 -4.0198 2.0146 0.5447 2.0146 4.0345 2.0546 -0.4953 0.5447 -0.4953 -4.044 2.0346 -0.4753 4.0545 -0.4753 2.0346 -2.0198 4.0545 -1.9957 2.5446 2.0546 0.5247 4.0345 3.5445 1.0146 1.0347 2.5646 1.0547 0.5247 3.5445 1.0146 -2.5198 2.5446 -2.5198 -1.9852 -1.9852 5.0344 3.5245 -3.5198 -3.5198 -0.9852 1.0347 0.5047 -0.9852 -4.0545 -4.0545 -2.499 -2.499 -3.5406 0.5047 -3.5406 5.0544 -5.0544 -5.0544 5.0544 2.8484 1.7384 0.2085 3.4145 3.2407 2.3384 1.3308 3.0979 2.8808 2.0313 1.0619 0.4347 1.0475 0.2085 -0.779 1.3184 5.0416 5.6544 5.0272 4.0578 3.2083 2.9912 3.7507 -0.779 -0.0287 0.1885 1.038 2.3384 -2.1869 3.7507 1.038 0.1885 -0.0287 -3.8527 2.3183 5.0616 5.6744 5.0472 -5.0472 -5.6744 -5.0616 -5.0616 -5.6744 -5.0472 5.0472 5.6744 5.0616 2.3183 -2.3036 -1.3757 8 8 8 8 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 1 1 16 16 19 21 23 24 28 30 31 31 33 34 35 38 39 44 45 46 47 38 39 31 33 20 25 22 2 41 4 34 39 35 47 46 44 45 48 50 48 50 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000000000000304080000000000000810000001E00100800000D3CE1980632C682C00600A803A5725404820800242000088881AD4CD80E763E84F5BB9779A8E6F63198E9C7BAC8308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N1-[2-hydroxy-1-[[3-methyl-2-(methylamino)butanoyl]carbamoyl]propyl]-N9-[2-hydroxy-1-[[2-methyl-1-(methylcarbamoyl)propyl]carbamoyl]propyl]-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N9-[3-hydroxy-1-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N1-[3-hydroxy-1-[[3-methyl-2-(methylamino)-1-oxobutyl]amino]-1-oxobutan-2-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-<I>N</I>-[3-hydroxy-1-[[3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]-9-<I>N</I>-[3-hydroxy-1-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-N-[3-hydroxy-1-[[3-methyl-2-(methylamino)butanoyl]amino]-1-oxobutan-2-yl]-9-N-[3-hydroxy-1-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-4,6-dimethyl-N1-[1-[[3-methyl-2-(methylamino)butanoyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-N9-[1-[[3-methyl-1-(methylamino)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3-oxidanylidene-phenoxazine-1,9-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-hydroxy-1-[[3-methyl-2-(methylamino)butanoyl]carbamoyl]propyl]-N'-[2-hydroxy-1-[[2-methyl-1-(methylcarbamoyl)propyl]carbamoyl]propyl]-3-keto-4,6-dimethyl-phenoxazine-1,9-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H50N8O10/c1-13(2)22(38-9)34(51)44-36(53)25(18(8)46)43-32(49)20-21(37)28(47)16(6)30-27(20)40-26-19(12-11-15(5)29(26)54-30)31(48)42-24(17(7)45)35(52)41-23(14(3)4)33(50)39-10/h11-14,17-18,22-25,38,45-46H,37H2,1-10H3,(H,39,50)(H,41,52)(H,42,48)(H,43,49)(H,44,51,53) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UZRMVJRWYQQNQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.36498982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H50N8O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C(C=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC)N=C3C(=C(C(=O)C(=C3O2)C)N)C(=O)NC(C(C)O)C(=O)NC(=O)C(C(C)C)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=C(C=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC)N=C3C(=C(C(=O)C(=C3O2)C)N)C(=O)NC(C(C)O)C(=O)NC(=O)C(C(C)C)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 280 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.36498982 54 6 0 6 0 0 0 0 1 1000