2998076 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 8 8 8 8 8 8 7 7 7 7 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 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 23 24 24 24 25 25 25 26 26 27 28 28 28 12 15 19 24 21 25 22 10 27 11 15 29 12 15 16 22 23 38 23 12 13 14 17 18 30 31 32 22 33 34 19 35 20 36 21 21 37 26 39 40 41 42 43 44 27 45 28 46 47 48 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 11 7 12 13 14 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 6.1859 5.0981 2.866 4.5981 6.3229 8.0559 4.2891 5.9071 8.0171 7.5559 4.5981 5.5981 4.5981 3.647 5.0981 6.8582 3.732 5.4641 3.732 5.4641 4.5981 7.0661 8.225 2 5.4641 9.1386 9.034 9.7772 3.6994 3.4554 3.0574 3.8386 6.9444 7.4778 3.1951 6.001 6.001 8.4779 2.31 1.4631 1.69 5.1541 6.001 5.7741 9.6755 10.1921 10.2379 9.3623 -1.3569 1.991 -3.5479 -4.5479 2.3595 4.5867 0.4032 0.4032 1.9994 3.7206 -0.5479 -0.5479 -1.5479 -0.8569 0.991 0.7122 -2.0479 -2.0479 -3.0479 -3.0479 -3.5479 1.6903 2.9775 -3.0479 -5.0479 3.3842 4.3788 5.0479 0.5948 -0.2672 -1.0485 -1.4466 0.0982 0.6905 -1.7379 -1.7379 -3.3579 1.5845 -2.5109 -2.7379 -3.5848 -5.5848 -5.3579 -4.511 3.0742 4.5871 5.4628 5.5086 8 8 8 3 8 8 8 8 8 8 8 8 6 6 10 11 13 13 17 18 19 20 23 26 10 27 23 14 17 18 19 20 21 21 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 631 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C0000030000000000000000001C000001E00140000000C8CC19A0633B693D00400A902A3727200820800252200299821BEECDA8D663AC4BDBB9430AA6ED73BCAE847B8DCF3CEA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-N-(5-methylisoxazol-3-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-(5-methyl-3-isoxazolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-<I>N</I>-(5-methyl-1,2-oxazol-3-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3,4-dimethoxyphenyl)-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3,4-dimethoxyphenyl)-2,5-diketo-4-methyl-imidazolidin-1-yl]-N-(5-methylisoxazol-3-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20N4O6/c1-10-7-14(21-28-10)19-15(23)9-22-16(24)18(2,20-17(22)25)11-5-6-12(26-3)13(8-11)27-4/h5-8H,9H2,1-4H3,(H,20,25)(H,19,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MSMKPEFVNDZCRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.13828437 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NO1)NC(=O)CN2C(=O)C(NC2=O)(C)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NO1)NC(=O)CN2C(=O)C(NC2=O)(C)C3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.13828437 28 1 0 1 0 0 0 0 1 -1