54703802 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 16 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 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 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 19 20 20 21 21 22 22 23 24 24 24 25 25 26 26 28 28 28 29 29 29 30 31 31 31 32 32 33 33 34 35 35 35 27 35 17 28 17 19 58 18 30 34 10 11 14 18 22 24 12 13 17 36 12 37 38 13 39 40 41 42 43 44 15 16 45 18 19 20 21 23 25 46 26 47 23 29 48 30 49 50 27 51 27 52 31 53 54 55 56 57 32 59 60 61 33 62 34 63 64 65 66 67 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 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 14 7 15 16 45 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 2.866 5.4641 7.1962 8.0622 6.3301 9.0327 6.3301 8.0622 6.3301 7.1962 5.4641 7.1962 5.4641 6.3301 7.1962 5.4641 6.3301 7.1962 8.0622 5.4641 4.5981 8.9282 8.9282 8.0622 4.5981 3.732 3.732 5.4641 9.7942 8.9282 4.5981 9.8418 10.5109 10.0109 2 6.8671 7.4082 7.8067 4.8535 5.252 7.8067 7.4082 5.252 4.8535 6.8671 6.001 4.5981 9.4651 7.4516 7.8501 4.5981 3.1951 6.0747 5.6762 9.4842 10.3312 10.1042 8.5991 4.9081 4.0611 4.2881 9.9706 11.1275 10.2631 2.31 1.4631 1.69 -2.6488 3.8512 3.8512 0.3512 -2.6488 -5.1433 0.3512 -2.6488 2.3512 0.8512 0.8512 1.8512 1.8512 -0.6488 -1.1488 -1.1488 3.3512 -2.1488 -0.6488 -2.1488 -0.6488 -2.1488 -1.1488 -3.6488 -2.6488 -1.1488 -2.1488 4.8512 -2.6488 -4.1488 5.3512 -3.742 -4.4852 -5.3512 -2.1488 2.6612 0.2686 0.9589 0.9589 0.2686 1.7436 2.4338 2.4338 1.7436 -0.3388 -2.4588 -0.0288 -0.8388 -3.5411 -4.2314 -3.2688 -0.8388 4.7436 5.4338 -3.1857 -2.9588 -2.1118 0.6612 5.8882 5.6612 4.8143 -3.1356 -4.4204 -5.9176 -1.6118 -1.8388 -2.6857 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 14 15 15 16 16 19 20 21 22 25 26 30 32 33 30 34 18 22 16 18 19 20 21 23 25 26 23 27 27 32 33 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 827 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38004000000000000000000000000001200000003C408000000000000001C000001E04000800000D2CE1D806B20D830006488802ADD2D800820800242A100888198E0CC80E263AA4F53B873928E4C61198B987BC99828E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[[1-(2-furylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[1-(2-furanylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-[4-(methylthio)phenyl]methyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxopyridin-3-yl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxopyridin-3-yl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[[1-(furan-2-ylmethyl)-6-methyl-4-oxidanyl-2-oxidanylidene-pyridin-3-yl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[1-(2-furfuryl)-4-hydroxy-2-keto-6-methyl-3-pyridyl]-[4-(methylthio)phenyl]methyl]isonipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32N2O5S/c1-4-33-27(32)20-11-13-28(14-12-20)25(19-7-9-22(35-3)10-8-19)24-23(30)16-18(2)29(26(24)31)17-21-6-5-15-34-21/h5-10,15-16,20,25,30H,4,11-14,17H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OASVFVOPJXGMRO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.20319330 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1CCN(CC1)C(C2=CC=C(C=C2)SC)C3=C(C=C(N(C3=O)CC4=CC=CO4)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1CCN(CC1)C(C2=CC=C(C=C2)SC)C3=C(C=C(N(C3=O)CC4=CC=CO4)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.20319330 35 1 0 1 0 0 0 0 1 -1