45039947 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 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 49 2 50 2 51 2 52 2 55 2 56 2 57 2 58 2 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 19 19 20 21 21 21 22 22 22 23 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 32 32 17 18 23 53 24 54 31 59 32 60 13 21 35 14 22 36 25 29 47 26 30 48 12 13 17 14 18 19 20 16 17 23 18 24 20 33 34 25 37 38 26 39 40 27 28 41 42 43 44 28 45 46 31 49 50 32 51 52 55 56 57 58 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 4.666 4.666 2.9176 2.9176 8.0886 8.0886 6.4144 6.4144 8.1232 8.1232 5.5321 5.5321 6.426 6.426 3.8 3.8 4.666 4.666 7.3321 7.3321 7.2746 7.2746 2.9061 2.9061 7.2631 7.2631 2 2 8.1117 8.1117 8.1001 8.1001 7.8678 7.8678 5.874 5.874 7.8839 7.4934 7.4934 7.8839 6.6538 7.0443 7.0443 6.6538 1.4643 1.4643 8.6637 8.6637 8.7316 7.4917 8.7316 7.4917 2.3843 2.3843 8.7201 7.4802 8.7201 7.4802 8.6219 8.6219 -2 2 -2.0346 2.0346 -7.0543 7.0543 -2.0346 2.0346 -4.0545 4.0545 -0.5 0.5 -1.0347 1.0347 -0.5 0.5 -1 1 -0.5208 0.5208 -2.5446 2.5446 -1.0347 1.0347 -3.5445 3.5445 -0.5208 0.5208 -5.0544 5.0544 -6.0544 6.0544 -0.8329 0.8329 -2.3384 2.3384 -2.6593 -1.9645 1.9645 2.6593 -3.4298 -4.1246 4.1246 3.4298 -0.8329 0.8329 -3.7507 3.7507 -5.0616 -5.0472 5.0616 5.0472 -2.3508 2.3508 -6.0615 -6.0472 6.0615 6.0472 -7.3705 7.3705 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 15 15 16 19 23 24 27 12 13 14 19 20 16 23 24 20 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371E07BB8000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C682C002008802A45240008200002522000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxy-ethyl)amino]ethylamino]anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethylamino]anthracene-9,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-bis(oxidanyl)-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-oxidanyl-ethyl)amino]ethylamino]anthracene-9,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydroxy-5,8-bis[2-[(1,1,2,2-tetradeuterio-2-hydroxy-ethyl)amino]ethylamino]-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H28N4O6/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/h1-4,23-30H,5-12H2/i9D2,10D2,11D2,12D2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KKZJGLLVHKMTCM-PMCMNDOISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.25109859 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H28N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.5 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]C([2H])(C([2H])([2H])O)NCCNC1=C2C(=C(C=C1)NCCNC([2H])([2H])C([2H])([2H])O)C(=O)C3=C(C=CC(=C3C2=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 163 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.25109859 32 0 0 0 0 0 0 8 1 -1