51151 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 8 8 8 8 8 8 8 8 8 8 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 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 7 -1 8 -1 13 1 14 1 1 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 25 25 26 26 27 27 28 29 29 29 30 30 30 31 32 33 33 34 35 35 36 36 37 37 37 37 38 38 38 38 23 24 31 67 32 68 35 69 36 70 39 40 39 40 17 19 49 18 20 50 25 29 53 54 26 30 55 56 16 17 23 18 24 27 28 25 41 42 26 43 44 22 23 31 24 32 45 46 47 48 28 51 52 35 57 58 36 59 60 33 34 34 61 62 63 64 65 66 39 71 72 73 40 74 75 76 2 2 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 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 3.2018 3.2018 1.4534 1.4534 8.3678 8.3678 10.3886 10.3886 12.1207 12.1207 4.9502 4.9502 6.659 6.659 4.0678 4.0678 4.9617 4.9617 5.8104 5.8104 2.3358 2.3358 3.2018 3.2018 5.7988 5.7988 5.8678 5.8678 7.5192 7.5192 1.4418 1.4418 0.5357 0.5357 7.5076 7.5076 11.2546 11.2546 11.2546 11.2546 6.0291 6.4197 6.4197 6.0291 5.58 5.1895 5.1895 5.58 4.4097 4.4097 6.4035 6.4035 6.3428 6.9752 6.3428 6.9752 7.7379 8.1285 8.1285 7.7379 0 0 7.2888 6.8983 6.8983 7.2888 0.9201 0.9201 8.3606 8.3606 10.6346 11.2546 11.8746 10.6346 11.2546 11.8746 8.6943 4.6943 8.7289 4.6598 12.7687 0.62 5.6839 9.8248 5.6839 9.8248 8.7289 4.6598 10.7488 2.6398 7.1943 6.1943 7.729 5.6597 9.2389 4.1498 7.1943 6.1943 7.6943 5.6943 10.2389 3.1498 7.2152 6.1735 11.2588 2.1299 7.729 5.6597 7.2152 6.1735 12.2587 1.1299 4.1839 8.3248 5.1839 9.3248 8.6588 9.3536 4.035 4.7299 10.819 10.1241 3.2646 2.5697 9.0327 4.356 7.5272 5.8615 11.2821 10.2155 2.1065 3.1732 10.6787 11.3735 2.0152 2.71 7.5272 5.8615 12.8389 12.144 1.2446 0.5498 9.0451 4.3436 13.3887 0 4.1839 3.5639 4.1839 8.3248 7.7048 8.3248 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 21 21 22 27 31 32 33 16 17 18 27 28 22 31 32 28 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBC000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980632CE82C002008802A4D248008200002522000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-dioxo-1-anthryl]amino]ethyl-(2-hydroxyethyl)ammonium;diacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-dioxo-1-anthracenyl]amino]ethyl-(2-hydroxyethyl)ammonium;diacetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylazaniumyl)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-(2-hydroxyethyl)azanium;diacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylazaniumyl)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-(2-hydroxyethyl)azanium;diacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl-[2-[[4-[2-(2-hydroxyethylazaniumyl)ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethyl]azanium;diethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-9,10-diketo-1-anthryl]amino]ethyl-(2-hydroxyethyl)ammonium;diacetate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N4O6.2C2H4O2/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;2*1-2(3)4/h1-4,23-30H,5-12H2;2*1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZWCKUVMZBKQQRG-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 564.24314336 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H36N4O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 564.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)[O-].CC(=O)[O-].C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)[O-].CC(=O)[O-].C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 253 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 564.24314336 40 0 0 0 0 0 0 0 3 95