163685 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 17 8 8 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 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 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 27 28 28 28 29 30 30 30 31 31 32 33 34 34 35 35 36 37 37 37 38 38 38 38 39 39 39 81 13 17 32 72 34 73 35 74 40 79 41 80 40 41 18 27 28 15 26 33 36 14 15 16 19 20 21 42 43 44 18 45 46 47 48 22 49 23 50 25 51 24 52 24 53 54 29 55 29 56 57 58 59 60 61 62 63 31 32 34 35 36 33 37 64 65 66 67 68 69 70 71 39 40 75 76 41 77 78 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 2 14 15 16 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 2.202 11.024 8.3589 10.957 12.6891 4.8671 0.5369 4.001 1.403 9.024 12.89 10.091 12.024 12.024 12.024 13.024 10.524 9.524 12.89 11.158 11.158 12.89 11.158 12.024 11.158 12.89 8.024 9.524 12.024 10.091 10.957 9.225 9.225 10.091 11.823 10.957 8.3589 3.135 2.269 4.001 1.403 13.024 13.644 13.024 11.1066 10.4163 8.9414 9.6317 13.427 10.621 10.621 13.427 10.621 12.024 10.621 13.427 8.024 7.404 8.024 10.0609 9.834 8.9871 12.024 9.8789 9.4804 12.2216 11.4245 11.4939 8.0489 7.822 8.6689 7.822 10.957 13.226 2.7365 3.5335 2.6675 1.8705 5.404 0 3.202 4.4485 3.62 11.7769 13.2769 11.2769 7.9485 8.4485 9.4485 6.9485 5.352 5.12 9.7769 3.62 2.62 4.62 3.62 4.486 4.486 2.12 2.12 5.12 1.12 1.12 0.62 6.12 6.12 5.352 6.2181 6.62 11.7769 11.2769 11.2769 10.2769 12.7769 11.7769 10.2769 9.7769 7.9485 8.4485 8.4485 7.9485 3 3.62 4.24 4.6981 5.0966 4.274 3.8754 2.43 2.43 4.81 0.81 0.81 0 6.43 6.43 5.972 5.352 4.732 5.9081 6.755 6.5281 7.24 13.3595 12.6693 12.2519 12.2519 9.9669 10.3139 9.4669 9.24 11.4669 13.8969 11.5869 7.4735 7.4735 8.9234 8.9234 8.2585 8.1385 4.4485 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 14 15 19 20 21 22 23 25 26 30 30 31 32 15 26 33 36 16 19 20 21 22 23 25 24 24 29 29 31 32 36 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 511 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C000400000000000000000000000000000000003C588000000000000001F000001E00000800000C4CE19E063E8E93081600A80334F74C0482802031622008D8213D6C980A37F2D2B19B87700867C011D8F807F3D0E30E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;N,N-dimethyl-2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine;succinic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol;butanedioic acid;N,N-dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;butanedioic acid;<I>N</I>,<I>N</I>-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-yl-ethoxy)ethanamine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[2-[1-phenyl-1-(2-pyridyl)ethoxy]ethyl]amine;2-methyl-4,5-dimethylol-pyridin-3-ol;succinic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N2O.C8H11NO3.C4H6O4.ClH/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;1-5-8(12)7(4-11)6(3-10)2-9-5;5-3(6)1-2-4(7)8;/h4-12H,13-14H2,1-3H3;2,10-12H,3-4H2,1H3;1-2H2,(H,5,6)(H,7,8);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AAYNMUXDBOPKCP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.2503929 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H40ClN3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(C(=C1O)CO)CO.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(C(=C1O)CO)CO.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 174 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.2503929 41 1 0 1 0 0 0 0 4 -1