68144630 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 16 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 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 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 15 15 17 17 20 21 21 21 22 22 22 23 23 25 25 26 26 27 27 28 28 29 12 17 16 19 39 18 19 20 24 47 24 12 15 16 13 20 36 18 22 37 13 30 16 31 15 17 18 19 32 33 34 35 21 23 24 38 40 41 42 25 26 27 43 28 44 29 45 29 46 48 1 1 2 1 1 2 2 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 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 9 13 30 1 1 13 10 12 16 31 3 1 14 15 17 18 19 3 1 21 20 23 24 38 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 5.366 7.946 4.5 2.5603 3.234 9.1732 10.0629 8.3908 6.232 7.946 3 6.232 7.2403 4.5 5.366 7.2403 4.5 3.5 4 8.9124 9.6181 2 10.5845 9.3573 10.8454 11.2902 11.8118 12.2567 12.5175 6.4504 7.0013 5.7646 4.9675 3.8894 4.288 7.7843 3.31 9.0189 4.19 2 1.38 2 10.4078 11.1285 11.9735 12.6942 9.9012 13.1167 -0.416 1.7967 2.816 1.426 2.5929 0.5935 -2.7544 -2.3027 1.084 -0.6287 0.2179 0.084 0.0798 1.084 1.584 1.0881 0.084 1.084 1.95 -0.3719 -1.0805 0.2179 -0.8236 -2.0458 0.1418 -1.5322 0.3986 -1.2754 -0.31 -0.7375 -0.4922 2.0589 2.0589 0.1916 -0.4986 -1.2273 -0.319 -1.2397 3.353 0.8379 0.2179 -0.4021 0.5811 -2.1307 0.9971 -1.7147 -3.353 -0.1507 6 3 3 3 8 8 8 8 8 8 12 13 14 21 23 23 25 26 27 28 30 10 18 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B38004000000000000000000000005800000000003C4000000000160000010000001E04100800000F28C5D804B20883C00208880221D2180002000060001008888188008808603EA8D53194600026F601A8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[(2-carboxy-2-phenyl-acetyl)amino]-3-(methylcarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3-(methylcarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>R</I>)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(methylcarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[(2-carboxy-2-phenylacetyl)amino]-3-(methylcarbamoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-3-(methylcarbamoyl)-8-oxidanylidene-7-[(3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[(2-carboxy-2-phenyl-acetyl)amino]-8-keto-3-(methylcarbamoyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O7S/c1-19-16(26)18(17(27)28)7-21-13(23)11(14(21)29-8-18)20-12(22)10(15(24)25)9-5-3-2-4-6-9/h2-6,10-11,14H,7-8H2,1H3,(H,19,26)(H,20,22)(H,24,25)(H,27,28)/t10?,11?,14-,18?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LBSGKUMVWBQTPS-GIKSNMOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.09437113 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1(CN2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1(CN2[C@@H](C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.09437113 29 4 1 3 0 0 0 0 1 -1