70519920 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 17 17 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 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 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 17 17 19 19 21 21 22 23 23 23 24 24 24 25 25 26 27 28 28 29 29 30 31 31 31 32 32 32 33 33 34 34 63 64 18 20 26 55 27 56 33 61 34 62 14 23 35 16 24 40 25 31 49 28 32 50 14 15 18 16 20 21 22 18 19 26 20 27 22 36 37 25 38 39 28 41 42 43 44 29 30 45 46 30 47 48 33 51 52 34 53 54 57 58 59 60 1 1 2 2 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 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 5.7331 5.7331 3.2018 3.2018 1.4534 1.4534 7.496 11.928 4.9502 6.7319 6.659 9.3319 4.0678 4.9617 4.0678 5.8678 2.3358 3.2018 2.3358 3.2018 4.9617 5.8678 5.8104 7.5998 5.7988 1.4418 1.4418 8.4639 0.5357 0.5357 6.6474 10.196 7.5076 11.0639 4.4097 4.9546 6.4035 6.0291 6.4197 6.7295 7.2032 8.0002 5.58 5.1895 8.8606 8.0636 0 0 7.1995 9.3343 6.4286 6.0381 10.5927 9.7956 0.9201 0.9201 7.7264 8.1169 10.6672 11.4643 8.0294 12.4661 6.7331 6.7331 0 2.5306 9.412 5.412 9.4466 5.3774 13.9763 8.4562 9.4466 8.4362 11.4665 7.9462 7.912 8.4467 6.912 7.9328 7.912 8.412 6.912 6.412 6.3773 6.8912 9.9566 7.9395 10.9565 8.4467 6.3773 8.4428 7.9328 6.8912 12.4664 8.4495 12.9764 7.9528 9.7504 5.7574 6.5791 9.3765 10.0713 9.0562 7.463 7.4661 11.5366 10.8418 8.9193 8.9162 8.2449 6.5791 11.1627 7.3262 13.0465 12.3517 8.926 8.9229 9.7628 5.0612 12.3963 13.0911 7.4764 7.4794 14.2925 8.1483 0 2.5306 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 16 17 17 19 21 26 27 29 14 15 16 21 22 19 26 27 22 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 623 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000600000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810E7CC80A763EC294939471C864F011D8D9C7DFD9F39E89000140001A00209200068000340040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,8-dihydroxy-1,2-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 5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-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 5,8-dihydroxy-1,2-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-14-2-1-13-17(20(14)26-8-6-24-10-12-28)22(32)19-16(30)4-3-15(29)18(19)21(13)31;;/h1-4,23-30H,5-12H2;2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JVEHAEBVOHPZIU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.1542401 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30Cl2N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO)NCCNCCO.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO)NCCNCCO.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.1542401 34 0 0 0 0 0 0 0 3 -1