16189280 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 24 24 25 25 26 26 27 17 50 18 51 15 20 7 10 11 9 12 38 8 28 29 9 30 31 32 33 17 34 35 18 36 37 13 21 14 15 20 22 16 19 24 39 40 41 42 20 25 23 43 23 44 45 26 46 27 47 27 48 49 1 1 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 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 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 6.3566 9.8205 4.666 4.666 8.1117 6.4144 8.1232 7.2631 7.2746 7.2399 8.9719 6.426 5.5321 5.5321 4.666 3.8 7.2284 8.9603 3.8 4.666 7.3321 6.426 7.3321 2.9061 2.9061 2 2 8.342 8.7325 7.0443 6.6538 7.4934 7.8839 6.6282 7.0346 9.1906 9.5812 5.874 7.8402 7.4337 8.7415 8.351 7.8678 6.4188 7.8678 2.9132 2.9132 1.4643 1.4643 6.3494 9.8133 4.1871 4.2272 -0.8471 -4.8471 2.2073 -0.8125 1.2074 0.6974 -0.3026 2.6972 2.7173 -1.8125 -2.3471 -3.3471 -1.8471 -2.3471 3.6972 3.7172 -3.3471 -3.8471 -2.3263 -3.8818 -3.368 -1.8125 -3.8818 -2.3263 -3.368 0.6272 1.3221 1.2775 0.5827 -0.8827 -0.1878 2.7978 2.1122 2.1372 2.832 -0.5088 3.5966 4.2822 4.2973 3.6025 -2.0142 -4.5018 -3.68 -1.1925 -4.5018 -2.0142 -3.68 4.8071 4.8471 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 16 16 19 21 22 24 25 26 13 21 14 22 19 24 25 23 23 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CE1980630C083C002008802A45240008200002502000888810864C80A303AC0D591842188609000D8C9C71D88C08E80000040001200008000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[bis(2-hydroxyethyl)amino]propylamino]-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24N2O4/c24-13-11-23(12-14-25)10-4-9-22-18-8-3-7-17-19(18)21(27)16-6-2-1-5-15(16)20(17)26/h1-3,5-8,22,24-25H,4,9-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVXCVVLAOVGFFS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.17360725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NCCCN(CCO)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NCCCN(CCO)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.17360725 27 0 0 0 0 0 0 0 1 -1