317587 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 8 8 8 8 8 8 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 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 25 25 25 26 26 27 27 28 28 29 29 30 11 46 21 50 23 51 24 52 31 58 31 8 10 37 9 12 32 13 33 34 11 35 36 14 38 39 40 41 15 16 17 18 19 42 20 43 21 44 22 45 23 47 23 48 24 24 49 26 27 31 28 53 29 54 30 55 30 56 57 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 7 9 12 32 3 1 11 1 10 14 38 3 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 6.2089 5.3429 12.2711 7.0749 2.269 0.5369 7.9409 8.807 8.807 7.9409 7.0749 9.673 9.673 7.0749 9.673 10.539 6.2089 7.9409 10.539 11.405 6.2089 7.9409 11.405 7.0749 1.403 2.269 0.5369 2.269 0.5369 1.403 1.403 8.27 8.5949 8.1964 8.153 8.5515 7.404 7.0749 9.363 10.2099 9.983 9.136 10.539 5.672 8.4779 6.2089 10.539 11.942 8.4779 4.8059 12.2711 7.6118 2.8059 0 2.8059 0 1.403 2.269 4.81 1.31 9.31 0.31 6.715 6.715 5.81 6.31 7.31 4.81 4.31 5.81 7.81 3.31 8.81 7.31 2.81 2.81 9.31 7.81 1.81 1.81 8.81 1.31 5.215 4.715 4.715 3.715 3.715 3.215 6.215 6.62 7.8926 7.2023 4.2274 4.9177 6.12 4.93 5.2731 5.5 6.3469 9.12 6.69 3.12 3.12 5.43 9.93 7.5 1.5 1.62 9.93 0 5.025 5.025 3.405 3.405 2.595 7.335 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 13 13 14 14 15 16 17 18 19 20 21 22 25 25 26 27 28 29 12 1 15 16 17 18 19 20 21 22 23 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000000000000003060C0000000000000015000001E00100800000C3CE19806320E82C00200880220D208000200002420000888810E88C80B363282951384710124D011999987D8F8B68E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid;4-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid;4-[2-[1-(4-hydroxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid;4-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H21NO4.C7H6O2/c1-11(8-12-2-5-14(19)6-3-12)18-10-17(22)13-4-7-15(20)16(21)9-13;8-7(9)6-4-2-1-3-5-6/h2-7,9,11,17-22H,8,10H2,1H3;1-5H,(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WJXXXRPUINHURH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.18383758 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=C(C=C2)O)O)O.C1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=C(C=C2)O)O)O.C1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.18383758 31 2 0 2 0 0 0 0 2 -1