60145594 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 8 8 8 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 26 26 27 28 28 28 29 29 29 30 31 32 32 33 33 34 34 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 42 42 24 25 30 70 31 71 36 76 41 78 42 79 43 77 43 44 80 45 81 44 45 20 28 48 21 29 49 32 37 60 33 38 61 19 20 24 21 25 26 27 23 24 30 25 31 27 46 47 32 50 51 33 52 53 34 35 54 55 56 57 35 58 59 39 40 43 41 62 63 42 64 65 44 66 67 45 68 69 72 73 74 75 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 77 78 79 80 81 3.2018 3.2018 1.4534 1.4534 12.904 7.496 7.496 14.136 13.27 10.6719 10.404 12.404 10.404 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 12.404 6.6474 6.6474 11.538 11.904 7.5076 7.5076 13.27 11.538 10.904 6.4035 6.4035 4.4097 4.4097 6.4197 6.0291 6.0291 6.4197 5.1895 5.58 5.58 5.1895 0 0 7.1995 7.1995 6.0381 6.4286 6.4286 6.0381 11.3259 10.9274 12.4866 11.7963 0.9201 0.9201 8.1169 7.7264 7.7264 8.1169 12.594 14.673 8.0294 8.0294 10.135 10.714 4.8805 8.8805 4.8459 8.9151 5.88 0.3162 13.4449 6.746 8.246 4.746 8.4781 4.746 6.746 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 6.746 1.8261 11.9349 6.246 7.6121 1.3161 12.4449 7.246 5.246 7.6121 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 6.8286 6.1384 7.8241 8.2226 4.5297 9.2313 1.2014 1.8962 11.8648 12.5596 5.3431 7.056 0 13.761 5.056 9.015 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 20 21 22 22 23 26 30 31 34 19 20 21 26 27 23 30 31 27 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 799 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBC000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C4CE1980630CE82C002008802A4D248028200002522000888814E6CC80B763EC294939471C865F011D9D947DFFEF38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 citric acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;2-oxidanylpropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 citric acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H28N4O6.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,23-30H,5-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MRBMXOMEOVUICY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.22788722 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H36N4O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.C(C(=O)O)C(CC(=O)O)(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.C(C(=O)O)C(CC(=O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 295 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.22788722 45 0 0 0 0 0 0 0 2 -1