66961749 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 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 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 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 39 39 41 41 41 42 42 43 43 43 44 44 45 45 45 46 46 46 47 47 48 48 49 50 50 29 88 38 96 40 98 42 107 49 109 51 110 24 72 73 28 31 77 41 43 97 11 12 15 52 13 53 54 14 17 14 55 56 18 16 20 19 23 21 57 22 58 24 59 60 25 61 22 62 63 26 64 27 65 26 66 67 68 69 70 29 30 71 32 74 33 75 76 34 35 78 36 37 79 80 81 82 83 84 85 86 87 38 89 39 90 40 40 91 42 92 93 44 94 45 46 95 47 48 99 100 101 102 103 104 49 105 50 106 51 51 108 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 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 10 11 12 15 52 3 1 24 7 19 27 65 3 1 28 8 29 30 71 3 1 29 1 28 32 74 3 1 42 4 41 44 94 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1.403 0.5369 2.269 9.8167 8.9507 10.6827 14.2217 3.135 11.5487 10.6183 11.2019 9.6721 10.6183 9.6721 10.929 11.9075 8.8061 8.8061 12.5753 10.2611 7.94 7.94 12.2181 13.5538 10.5718 11.5503 13.8645 3.135 2.269 4.001 4.001 2.269 4.8671 4.001 4.8671 1.403 3.135 1.403 3.135 2.269 11.5487 10.6827 12.4148 10.6827 12.4148 13.2808 9.8167 11.5487 9.8167 11.5487 10.6827 11.2308 11.6628 11.6628 10.3673 11.1557 8.8061 8.8061 12.049 12.8066 9.6545 7.4031 7.4031 12.8248 14.1605 10.1577 11.7429 14.4538 14.0571 13.2752 3.672 14.8283 14.0291 2.269 3.6025 4.3996 2.5981 3.4641 5.1771 5.404 4.5571 4.621 4.001 3.381 4.5571 5.404 5.1771 1.403 0.866 3.672 3.672 11.7608 12.1593 10.1458 11.8778 0 11.0118 2.8059 13.0348 12.4148 11.7948 12.9708 13.8177 13.5908 9.2798 12.0857 9.8167 12.0857 8.4137 11.2196 8.7424 5.2424 4.2424 4.81 1.31 0.31 12.2282 9.7424 5.81 12.3538 11.5491 12.0491 10.7444 11.0491 13.3044 13.5106 12.5491 10.5491 12.7663 14.0487 12.0491 11.0491 14.4611 12.9725 14.9992 15.2054 13.923 8.7424 8.2424 8.2424 10.2424 7.2424 8.7424 11.2424 9.7424 6.7424 6.7424 5.7424 5.7424 5.2424 4.81 4.31 6.31 3.31 7.31 5.81 2.81 2.81 1.81 1.81 1.31 12.45 11.1344 11.9638 10.1775 10.4351 13.1691 9.9291 12.4386 12.191 13.9208 12.3591 10.7391 14.589 13.1003 15.4606 15.7947 13.7304 14.5123 14.1156 9.0524 12.356 11.6389 8.8624 7.7674 7.7674 10.0524 10.5524 8.2054 9.0524 9.2793 11.2424 11.8624 11.2424 9.2054 9.4324 10.2793 9.3624 7.0524 7.0524 5.4324 4.2274 4.9177 4 6.62 5.5524 6.12 3.9324 7.31 7.93 7.31 5.2731 5.5 6.3469 3.12 3.12 5.43 1.5 1.62 0 3 8 8 8 8 8 8 8 8 8 8 8 3 8 3 3 8 8 8 8 8 8 3 8 8 8 8 8 8 10 12 12 14 15 15 16 17 18 20 21 23 24 25 28 29 32 32 36 37 38 39 42 44 44 47 48 49 50 15 14 17 18 16 20 23 21 22 25 22 26 7 26 30 1 36 37 38 39 40 40 4 47 48 49 50 51 51 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 697 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001800000003060C1800000000060015400001E00100800000D3CE19806320682C002008002204200000200002020000888800E88880B362282911384700124D011999807D0F0F70EA0000100001040004000020000208001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol;4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;1-(2-indan-1-ylphenyl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2,3-dihydro-1H-inden-1-yl)phenyl]-2-propanamine;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2,3-dihydro-1<I>H</I>-inden-1-yl)phenyl]propan-2-amine;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2,3-dihydro-1H-inden-1-yl)phenyl]propan-2-amine;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2,3-dihydro-1H-inden-1-yl)phenyl]propan-2-amine;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol;4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-hydroxy-2-(isopropylamino)butyl]pyrocatechol;4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;[2-(2-indan-1-ylphenyl)-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N.C13H21NO3.C11H17NO3/c1-13(19)12-15-7-3-5-9-17(15)18-11-10-14-6-2-4-8-16(14)18;1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h2-9,13,18H,10-12,19H2,1H3;5-8,10,13-17H,4H2,1-3H3;3-5,7,11-15H,6H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNXLBWOPSHCOMQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 701.44038661 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H59N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 701.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(CC1=CC=CC=C1C2CCC3=CC=CC=C23)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(CC1=CC=CC=C1C2CCC3=CC=CC=C23)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 701.44038661 51 5 0 5 0 0 0 0 3 -1