67597481 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 17 17 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 20 20 20 21 21 24 24 25 26 26 26 27 27 27 28 29 30 30 31 31 32 32 33 34 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 42 42 85 86 22 23 28 70 29 71 41 82 42 83 43 84 43 18 26 46 19 27 47 30 37 58 31 38 59 40 80 81 17 18 22 19 23 24 25 21 22 28 23 29 25 44 45 30 48 49 31 50 51 32 33 52 53 54 55 33 56 57 35 36 60 61 39 62 63 40 64 65 41 66 67 42 68 69 43 72 73 74 75 76 77 78 79 1 1 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 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 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 3.068 12.7143 12.3576 12.3576 10.6092 10.6092 16.6519 16.6519 0.5369 1.403 14.106 14.106 15.8149 15.8149 6.5991 13.2237 13.2237 14.1176 14.1176 11.4916 11.4916 12.3576 12.3576 15.0237 15.0237 14.9662 14.9662 10.5977 10.5977 14.9547 14.9547 9.6916 9.6916 4.001 3.135 4.8671 15.8033 15.8033 2.269 5.7331 16.6635 16.6635 1.403 15.5594 15.5594 13.5656 13.5656 15.5755 15.185 15.185 15.5755 14.3454 14.7359 14.7359 14.3454 9.1559 9.1559 16.3553 16.3553 4.3996 3.6025 2.7365 3.5335 4.4685 5.2656 15.194 15.5845 15.5845 15.194 10.0759 10.0759 2.6675 1.8705 6.1316 5.3346 17.2728 16.8823 16.8823 17.2728 7.136 6.5991 17.1852 17.1852 0 4.068 13.7143 5.893 0 7.4053 11.4053 7.3707 11.4399 2.841 15.9696 9.9178 8.4178 7.3707 11.4399 5.3508 13.4598 9.4178 8.9053 9.9053 8.3706 10.44 8.9053 9.9053 8.4053 10.4053 8.8845 9.9261 6.8607 11.9499 8.3706 10.44 5.8608 12.9498 8.8845 9.9261 9.9178 9.4178 9.4178 4.3509 14.4597 9.9178 9.9178 3.8409 14.9697 9.4178 8.5724 10.2382 7.0669 11.7437 6.746 7.4408 11.3698 12.0646 5.9755 5.2807 13.5299 12.8351 8.5724 10.2382 5.6546 13.156 10.3928 10.3928 8.9429 8.9429 8.9429 8.9429 4.4656 3.7708 15.0398 14.345 7.0545 11.7561 10.3928 10.3928 10.3928 10.3928 3.7262 4.421 14.3896 15.0844 9.7278 8.7978 2.5248 16.2858 9.6078 5.893 0 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 18 19 20 20 21 24 28 29 32 17 18 19 24 25 21 28 29 25 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 654 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 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 00000371F07BBC000600000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630CE82C002008802A4D248008200002522000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-azanylhexanoic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-aminohexanoic acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H28N4O6.C6H13NO2.2ClH/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;7-5-3-1-2-4-6(8)9;;/h1-4,23-30H,5-12H2;1-5,7H2,(H,8,9);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JVDQVYGFSBDSFA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.2488687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H43Cl2N5O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.6 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(CCC(=O)O)CCN.Cl.Cl 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(CCC(=O)O)CCN.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 227 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.2488687 43 0 0 0 0 0 0 0 4 -1