70552019 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 8 8 8 8 8 8 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 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 21 22 22 25 26 26 27 28 29 30 30 31 14 15 23 25 54 24 28 55 29 56 10 11 12 13 16 44 17 19 49 13 32 33 14 34 35 15 36 37 38 39 40 41 42 43 17 45 46 47 48 19 20 23 26 24 25 22 23 28 24 29 27 27 50 51 30 31 31 52 53 1 1 2 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 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 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 8.9372 4.666 6.4144 4.666 2.9176 2.9176 8.9603 8.1232 6.4144 8.9719 8.0886 9.8205 8.1117 8.077 9.8089 7.2631 7.2746 5.5321 6.426 5.5321 3.8 3.8 4.666 4.666 6.426 7.3321 7.3321 2.9061 2.9061 2 2 9.1906 9.5812 7.4768 7.8833 10.0393 10.4298 7.8929 7.5024 7.8582 7.4677 10.4207 10.0142 8.6637 7.0443 6.6538 7.4934 7.8839 5.874 7.8678 7.8678 1.4643 1.4643 6.9478 2.3843 2.3843 5.4575 -1.1067 -5.1413 -5.1067 -1.0721 -5.1413 3.4576 0.9478 -1.0721 2.4577 3.9476 3.9676 1.9477 4.9475 4.9675 0.4378 -0.5621 -2.6067 -2.072 -3.6067 -2.6067 -3.6067 -2.1067 -4.1067 -4.1414 -2.5859 -3.6275 -2.072 -4.1414 -2.5859 -3.6275 1.8776 2.5724 4.0482 3.3626 3.3875 4.0823 2.5278 1.833 5.5276 4.8328 4.867 5.5526 0.644 1.0179 0.3231 -1.1422 -0.4474 -0.7683 -2.2738 -3.9396 -2.2738 -3.9396 -5.4575 -0.7559 -5.4575 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 20 21 21 22 25 26 28 29 30 19 20 26 25 22 28 29 27 27 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C60C1000000000000C14000001E00100800000C0CE1980630C683C006008802A45240008200002522000888810E6CC80A663EC294939771C864F011D8D947FFF8F78E81400140001A00008280068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4,5-trihydroxy-8-[2-(2-morpholinoethylamino)ethylamino]anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4,5-trihydroxy-8-[2-[2-(4-morpholinyl)ethylamino]ethylamino]anthracene-9,10-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4,5-trihydroxy-8-[2-(2-morpholin-4-ylethylamino)ethylamino]anthracene-9,10-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4,5-trihydroxy-8-[2-(2-morpholin-4-ylethylamino)ethylamino]anthracene-9,10-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2-morpholin-4-ylethylamino)ethylamino]-4,5,8-tris(oxidanyl)anthracene-9,10-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4,5-trihydroxy-8-[2-(2-morpholinoethylamino)ethylamino]-9,10-anthraquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H25N3O6/c26-14-2-1-13(24-6-5-23-7-8-25-9-11-31-12-10-25)17-18(14)22(30)20-16(28)4-3-15(27)19(20)21(17)29/h1-4,23-24,26-28H,5-12H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YVPABQXKKKEWKB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.17433553 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H25N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1CCNCCNC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1CCNCCNC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.17433553 31 0 0 0 0 0 0 0 1 -1