70502195 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 82 83 84 85 86 87 88 89 90 17 17 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 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 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 26 26 31 31 31 32 32 32 33 33 34 34 35 35 36 36 37 38 39 40 41 42 43 43 44 44 45 45 46 46 47 48 49 49 49 50 50 50 51 51 52 52 89 90 27 28 29 30 37 79 38 80 39 81 40 82 51 87 52 88 21 31 53 22 32 54 43 49 73 44 50 74 19 21 27 20 22 28 29 33 30 34 35 36 25 27 37 26 28 38 29 39 30 40 43 55 56 44 57 58 41 59 42 60 41 61 42 62 45 46 47 48 63 64 65 66 67 68 47 69 48 70 71 72 51 75 76 52 77 78 83 84 85 86 1 1 2 2 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 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 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 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 82 83 84 85 86 87 88 89 90 13.7062 13.7062 13.3495 3.2018 13.3495 3.2018 11.6011 1.4534 11.6011 1.4534 17.6438 7.496 15.0979 4.9502 16.8067 6.659 14.2155 4.0678 14.2155 4.0678 15.1095 4.9617 12.4835 2.3358 12.4835 2.3358 13.3495 3.2018 13.3495 3.2018 15.9581 5.8104 15.1095 4.9617 16.0155 5.8678 11.5895 1.4418 11.5895 1.4418 16.0155 5.8678 15.9465 5.7988 10.6835 0.5357 10.6835 0.5357 16.7952 6.6474 17.6553 7.5076 14.5574 4.4097 16.1769 16.5674 6.0291 6.4197 15.1023 4.9546 16.5513 6.4035 16.5513 6.4035 15.7278 15.3372 5.58 5.1895 10.1477 0 10.1477 0 17.3472 7.1995 16.5764 16.1859 6.4286 6.0381 11.0678 0.9201 11.0678 0.9201 17.8741 18.2646 7.7264 8.1169 18.1771 8.0294 14.7062 14.7062 0 2.5386 9.4279 6.8893 5.4279 2.8893 9.4625 6.9239 5.3933 2.8547 13.9922 11.4537 9.4625 6.9239 11.4824 8.9438 7.9279 5.3893 6.9279 4.3893 8.4625 5.924 7.9279 5.3893 6.9279 4.3893 8.4279 5.8893 6.4279 3.8893 9.9724 7.4339 6.3932 3.8547 7.9487 5.4101 8.4625 5.924 6.3932 3.8547 6.9071 4.3685 10.9724 8.4338 7.9487 5.4101 6.9071 4.3685 12.4823 9.9438 12.9923 10.4537 9.7662 7.2277 9.3923 10.0872 6.8538 7.5486 5.7733 3.2347 8.2608 5.7222 6.595 4.0564 11.5525 10.8577 9.014 8.3191 8.2608 5.7222 6.595 4.0564 11.1786 8.64 13.0624 12.3676 10.5239 9.829 9.7787 7.2401 5.0771 2.5386 12.4122 13.107 9.8736 10.5684 14.3084 11.7699 0 2.5386 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 20 21 22 23 23 24 24 25 26 33 34 35 36 37 38 39 40 45 46 19 21 20 22 33 34 35 36 25 37 26 38 39 40 41 42 41 42 45 46 47 48 47 48 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 500 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 12 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 00000371F07FBC000600000000000000000000000000000000003060C1830000000000C15400001E00100800000C0CE1980630C682C002008802A45240008200002522000888810E6CC80A763EC295939471C864F011D8D9C7DFD8F38E81000140001A00008200068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(2-hydroxyethylamino)ethylamino]-1,4-bis(oxidanyl)anthracene-9,10-dione;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C18H18N2O5.2ClH/c2*21-9-8-19-6-7-20-11-3-1-2-10-14(11)18(25)16-13(23)5-4-12(22)15(16)17(10)24;;/h2*1-5,19-23H,6-9H2;2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CCCVHRIYKXTJDX-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 756.1964988 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H38Cl2N4O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 757.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O.C1=CC2=C(C(=C1)NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O.C1=CC2=C(C(=C1)NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O.Cl.Cl 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 2021.10.14 756.1964988 52 0 0 0 0 0 0 0 4 -1