54607525 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 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 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 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 21 21 22 23 23 23 24 24 24 25 26 27 27 28 28 29 29 30 31 31 31 32 32 32 33 33 34 34 35 35 35 35 19 20 25 57 26 58 33 63 34 64 36 68 36 15 23 39 16 24 40 27 31 51 28 32 52 14 15 19 16 20 21 22 18 19 25 20 26 22 37 38 27 41 42 28 43 44 29 30 45 46 47 48 30 49 50 33 53 54 34 55 56 59 60 61 62 36 65 66 67 2 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 2 1 2 1 1 1 1 1 2 1 2 2 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 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 8.0302 8.0302 6.2818 6.2818 12.3245 12.3245 2.269 1.403 9.7786 9.7786 11.4874 11.4874 8.8962 8.8962 9.7902 9.7902 7.1642 7.1642 8.0302 8.0302 10.6962 10.6962 10.6388 10.6388 6.2702 6.2702 10.6272 10.6272 5.3642 5.3642 11.4758 11.4758 12.336 12.336 0.5369 1.403 11.232 11.232 9.2381 9.2381 11.2481 10.8576 10.8576 11.2481 10.0179 10.4084 10.4084 10.0179 4.8284 4.8284 12.0279 12.0279 10.8666 11.2571 11.2571 10.8666 5.7485 5.7485 12.9453 12.5548 12.5548 12.9453 12.8578 12.8578 0.8469 0 0.2269 2.8059 4.8805 8.8805 4.8459 8.9151 0.3162 13.4449 7.3621 5.8621 4.8459 8.9151 2.826 10.935 6.3805 7.3805 5.8459 7.9152 6.3805 7.3805 5.8805 7.8805 6.3597 7.4013 4.336 9.4251 5.8459 7.9152 3.336 10.425 6.3597 7.4013 1.8261 11.9349 1.3161 12.4449 7.3621 6.8621 6.0476 7.7134 4.5422 9.2189 4.2212 4.9161 8.845 9.5398 3.4507 2.7559 11.0051 10.3103 6.0476 7.7134 3.1298 10.6312 1.9408 1.246 12.5151 11.8202 4.5297 9.2313 1.2014 1.8962 11.8648 12.5596 0 13.761 7.899 7.6721 6.8251 7.0521 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 16 17 17 18 21 25 26 29 14 15 16 21 22 18 25 26 22 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 602 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 9 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 acetic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N4O6.C2H4O2/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;1-2(3)4/h1-4,23-30H,5-12H2;1H3,(H,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MXBYMBHGTLEGPX-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.22201399 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H32N4O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 201 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.22201399 36 0 0 0 0 0 0 0 2 95