56809712 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 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 15 15 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 12 14 16 9 10 14 8 12 29 13 20 16 40 41 11 16 26 12 27 28 13 15 17 18 19 20 21 30 23 31 24 32 22 33 34 22 35 36 25 37 25 38 39 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 8 5 11 16 26 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 6.3981 6.3981 7.2641 4.666 5.5321 4.666 8.1301 6.3981 4.666 3.8 6.3981 5.5321 3.8 5.5321 2.9061 7.2641 7.2641 5.5321 2.9061 5.5321 2 2 7.2641 5.5321 6.3981 6.3981 4.0555 4.454 4.9951 2.9132 7.801 4.9951 2.9132 6.069 1.4643 1.4643 7.801 4.9951 6.3981 8.6671 8.1301 0.9827 1.9827 0.4827 1.9827 -0.5173 3.9827 -1.0173 -1.0173 0.9827 2.4827 -2.0173 0.4827 3.4827 2.4827 1.948 -0.5173 -2.5173 -2.5173 4.0173 3.4827 2.4618 3.5035 -3.5173 -3.5173 -4.0173 -0.3973 1.0903 0.4001 -0.8273 1.328 -2.2073 -2.2073 4.6373 3.7927 2.1498 3.8156 -3.8273 -3.8273 -4.6373 -0.7073 -1.6373 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 8 10 10 11 11 13 14 15 17 18 19 21 23 24 10 14 13 20 16 13 15 17 18 19 20 21 23 24 22 22 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000000000000000000000000000000000000000306080000000000000814000001E00100000000C28C1980430C083C00000A80235735400820000210200088881887488086032C095B1942008609600C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-oxo-2-(2-oxo-1-quinoxalinyl)ethyl]amino]-2-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]-2-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-oxidanylidenequinoxalin-1-yl)ethanoylamino]-2-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(2-ketoquinoxalin-1-yl)acetyl]amino]-2-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N4O3/c19-18(25)17(12-6-2-1-3-7-12)21-15(23)11-22-14-9-5-4-8-13(14)20-10-16(22)24/h1-10,17H,11H2,(H2,19,25)(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADYIBHOBVPDZID-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.12224039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C3=CC=CC=C3N=CC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C(=O)N)NC(=O)CN2C3=CC=CC=C3N=CC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.12224039 25 1 0 1 0 0 0 0 1 -1