68652163 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 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 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 16 17 17 20 20 21 22 22 22 23 23 23 24 25 26 26 27 27 28 28 29 30 30 30 31 31 31 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 18 19 24 58 25 59 32 64 33 65 34 35 14 22 40 15 23 41 26 30 52 27 31 53 13 14 18 15 19 20 21 17 18 24 19 25 21 38 39 26 42 43 27 44 45 28 29 46 47 48 49 29 50 51 32 54 55 33 56 57 60 61 62 63 36 66 67 37 68 69 70 71 72 73 74 75 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 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 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 3.2018 3.2018 1.4534 1.4534 7.496 7.496 12.4078 4.9502 4.9502 6.659 6.659 4.0678 4.0678 4.9617 4.9617 2.3358 2.3358 3.2018 3.2018 5.8678 5.8678 5.8104 5.8104 1.4418 1.4418 5.7988 5.7988 0.5357 0.5357 6.6474 6.6474 7.5076 7.5076 13.2738 11.5418 14.1398 10.6757 6.4035 6.4035 4.4097 4.4097 6.0291 6.4197 6.4197 6.0291 5.58 5.1895 5.1895 5.58 0 0 7.1995 7.1995 6.4286 6.0381 6.0381 6.4286 0.9201 0.9201 7.7264 8.1169 8.1169 7.7264 8.0294 8.0294 13.6724 12.8753 11.9403 11.1432 13.8298 14.6768 14.4499 10.3657 10.1388 10.9857 8.8805 4.8805 8.9151 4.8459 13.4449 0.3162 6.6615 8.9151 4.8459 10.935 2.826 7.3805 6.3805 7.9152 5.8459 7.3805 6.3805 7.8805 5.8805 7.4013 6.3597 9.4251 4.336 7.9152 5.8459 10.425 3.336 7.4013 6.3597 11.9349 1.8261 12.4449 1.3161 7.1615 7.1615 6.6615 6.6615 7.7134 6.0476 9.2189 4.5422 8.845 9.5398 4.2212 4.9161 11.0051 10.3103 3.4507 2.7559 7.7134 6.0476 10.6312 3.1298 12.5151 11.8202 1.9408 1.246 9.2313 4.5297 11.8648 12.5596 1.2014 1.8962 13.761 0 7.6365 7.6365 7.6365 7.6365 6.1246 6.3515 7.1984 7.1984 6.3515 6.1246 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 15 16 16 17 20 24 25 28 13 14 15 20 21 17 24 25 21 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371F07BB8000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980632C682C006008802A45240008200002522000888810E6CC80A763EC294939671C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethoxyethane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethoxyethane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethoxyethane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethoxyethane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;ethoxyethane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;ethoxyethane InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N4O6.C4H10O/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;1-3-5-4-2/h1-4,23-30H,5-12H2;3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DWWRBPIKOWUVRD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.27404956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H38N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOCC.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 2021.05.07 CCOCC.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 2021.05.07 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.27404956 37 0 0 0 0 0 0 0 2 -1