656677 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 65 66 67 68 69 70 71 72 73 74 75 76 77 16 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 33 34 34 35 35 8 9 10 11 18 64 19 65 32 68 33 69 36 70 37 71 72 73 74 75 76 77 16 20 46 17 21 47 18 38 39 19 40 41 22 42 23 43 24 25 44 26 27 45 28 30 29 31 48 49 50 51 52 53 54 55 56 57 58 59 32 60 33 61 34 62 35 63 36 37 36 66 37 67 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 18 2 16 22 42 3 1 19 3 17 23 43 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 2.702 1.403 8.807 0.5369 7.9409 2.269 9.673 3.568 1.836 2.202 3.202 10.106 10.106 3.135 10.539 3.135 10.539 2.269 9.673 4.001 11.405 2.269 9.673 4.001 4.8671 11.405 12.2711 1.403 8.807 3.135 10.539 1.403 8.807 3.135 10.539 2.269 9.673 3.3471 3.7456 10.7511 11.1496 2.269 9.673 4.001 11.405 2.5981 10.0021 4.621 4.001 3.381 4.5571 5.404 5.1771 12.025 11.405 10.785 11.9611 12.808 12.5811 0.866 8.27 3.672 11.0759 1.403 8.807 3.672 11.0759 0 7.404 2.8059 10.2099 4.105 1.299 10.6429 9.5691 10.6429 9.5691 1.5 9.176 4.81 5.676 1.31 4.676 0.31 2 1 2.366 0.634 9.93 12.43 10.176 5.81 9.176 4.81 8.676 4.31 10.676 6.31 7.676 3.31 11.676 10.176 7.31 5.81 7.176 2.81 7.176 2.81 6.176 1.81 6.176 1.81 5.676 1.31 8.5934 9.2837 4.2274 4.9177 9.296 4.93 10.056 5.69 10.486 6.12 11.676 12.296 11.676 9.6391 9.866 10.713 7.31 7.93 7.31 5.2731 5.5 6.3469 7.486 3.12 7.486 3.12 9.796 5.43 5.866 1.5 5.986 1.62 4.366 0 1.69 1.31 10.24 10.24 12.74 12.74 3 3 8 8 8 8 8 8 8 8 8 8 8 8 18 19 22 22 23 23 28 29 30 31 32 33 34 35 2 3 28 30 29 31 32 33 34 35 36 37 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 268 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00400000000000000000000000000000000000306000000000000000014000001E00100800000C3CE19806320682C002808002204200300200002020000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;sulfuric acid;dihydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;sulfuric acid;dihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CUQPTVCVZLUXJB-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 556.23019589 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H40N2O12S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 556.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.O.O.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.O.O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 230 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 556.23019589 37 2 0 2 0 0 0 0 5 -1