60145448 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 20 20 23 23 24 25 25 25 26 26 26 27 28 29 29 30 30 31 31 32 33 33 33 34 34 34 35 35 36 36 37 21 22 27 59 28 60 35 65 36 66 37 67 38 68 37 38 17 25 41 18 26 42 29 33 53 30 34 54 16 17 21 18 22 23 24 20 21 27 22 28 24 39 40 29 43 44 30 45 46 31 32 47 48 49 50 32 51 52 35 55 56 36 57 58 61 62 63 64 38 2 2 1 1 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 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 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 8.8951 8.8951 7.1467 7.1467 13.1893 13.1893 3.135 0.5369 2.269 1.403 10.6435 10.6435 12.3523 12.3523 9.7611 9.7611 10.655 10.655 8.029 8.029 8.8951 8.8951 11.5611 11.5611 11.5037 11.5037 7.1351 7.1351 11.4921 11.4921 6.229 6.229 12.3407 12.3407 13.2009 13.2009 2.269 1.403 12.0968 12.0968 10.103 10.103 11.7224 12.113 12.113 11.7224 11.2733 10.8828 10.8828 11.2733 5.6933 5.6933 12.8928 12.8928 12.1219 11.7314 11.7314 12.1219 6.6134 6.6134 13.4197 13.8102 13.8102 13.4197 13.7227 13.7227 3.672 0 8.8805 4.8805 8.9151 4.8459 13.4449 0.3162 6.6305 7.1305 8.1305 5.6305 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 7.1305 6.6305 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 6.9405 6.8205 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 19 20 23 27 28 31 16 17 18 23 24 20 27 28 24 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBC000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630CE82C002008802A4D248028200002522000888814E6CC80B763EC294939471C864F011D9D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;oxalic acid 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;ethanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N4O6.C2H2O4/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;3-1(4)2(5)6/h1-4,23-30H,5-12H2;(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CIZLVBOXFGXZLZ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.19619317 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H30N4O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 238 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.19619317 38 0 0 0 0 0 0 0 2 -1