54703803 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 16 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 27 27 27 28 29 29 30 30 31 32 32 32 26 32 17 57 16 28 31 8 9 10 11 12 14 16 21 23 13 15 33 11 34 35 12 36 37 38 39 40 41 16 17 18 42 43 19 20 22 44 45 46 24 47 25 48 22 27 49 28 50 51 26 52 26 53 54 55 56 29 30 58 31 59 60 61 62 63 1 1 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 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 8 5 13 15 33 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 2.866 8.0622 6.3301 9.8418 6.3301 6.3301 8.0622 6.3301 7.1962 5.4641 7.1962 5.4641 7.1962 6.3301 5.4641 7.1962 8.0622 5.4641 5.4641 4.5981 8.9282 8.9282 8.0622 4.5981 3.732 3.732 9.7942 8.9282 9.0327 10.0109 10.5109 2 6.8671 7.4082 7.8067 4.8535 5.252 7.8067 7.4082 5.252 4.8535 6.9407 6.5422 5.7741 4.9272 5.1541 6.001 4.5981 9.4651 7.4516 7.8501 4.5981 3.1951 9.4842 10.3312 10.1042 8.5991 8.572 10.2631 11.1275 2.31 1.4631 1.69 -1.8988 1.1012 -1.8988 -2.992 1.1012 3.1012 -1.8988 0.1012 1.6012 1.6012 2.6012 2.6012 -0.3988 4.1012 -0.3988 -1.3988 0.1012 4.6012 -1.3988 0.1012 -1.3988 -0.3988 -2.8988 -1.8988 -0.3988 -1.3988 -1.8988 -3.3988 -4.3933 -4.6012 -3.7352 -1.3988 0.4112 1.0186 1.7089 1.7089 1.0186 2.4936 3.1838 3.1838 2.4936 3.9936 4.6838 5.1382 4.9112 4.0643 -1.7088 0.7212 -0.0888 -2.7911 -3.4814 -2.5188 -0.0888 -2.4357 -2.2088 -1.3618 1.4112 -4.8082 -5.1676 -3.6704 -0.8618 -1.0888 -1.9357 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 13 13 15 15 17 19 20 21 24 25 28 29 30 28 31 16 21 15 16 17 19 20 22 24 25 22 26 26 29 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001200000003C408000000000000001C000001E04000800000C2CE1D806B205830006488802AD52D000820800242A100888198E0CC80E663AA4F53B973928E4C61198B9879899828E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-(2-furylmethyl)-4-hydroxy-6-methyl-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethyl-1-piperazinyl)-[4-(methylthio)phenyl]methyl]-1-(2-furanylmethyl)-4-hydroxy-6-methyl-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylpiperazin-1-yl)-(4-methylsulfanylphenyl)methyl]-1-(furan-2-ylmethyl)-6-methyl-4-oxidanyl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylpiperazino)-[4-(methylthio)phenyl]methyl]-1-(2-furfuryl)-4-hydroxy-6-methyl-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3O3S/c1-4-26-11-13-27(14-12-26)24(19-7-9-21(32-3)10-8-19)23-22(29)16-18(2)28(25(23)30)17-20-6-5-15-31-20/h5-10,15-16,24,29H,4,11-14,17H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ULWDSLASSOBYLY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.20861303 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(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 CCN1CCN(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 85.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.20861303 32 1 0 1 0 0 0 0 1 -1