73823787 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 16 8 8 8 8 8 7 7 7 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 9 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 15 16 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 10 14 12 16 19 40 19 25 43 10 12 13 11 16 28 17 35 36 37 11 26 12 27 15 19 15 29 30 18 17 20 31 32 33 34 21 22 23 38 24 39 25 41 25 42 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 1 7 11 26 3 1 11 8 10 12 27 3 1 17 9 16 20 31 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 3.732 6.312 7.5393 2.866 4.5981 11.8499 4.5981 6.312 7.7233 4.5981 5.6064 5.6064 3.732 2.866 2.866 7.2785 7.9841 2 3.732 8.9506 9.2114 9.6562 10.1778 10.6227 10.8835 4.7573 5.3673 6.1503 2.2554 2.654 7.3849 2.31 1.4631 1.69 7.5616 8.3219 7.1248 8.7739 9.4945 2.866 10.3395 11.0602 12.2874 -0.9458 1.2669 0.0637 2.5542 2.5542 -0.5829 0.5542 -1.1585 -2.5756 -0.4458 -0.45 0.5583 1.0542 -0.4458 0.5542 -0.9017 -1.6102 1.0542 2.0542 -1.3534 -0.388 -2.062 -0.1312 -1.8051 -0.8397 -1.045 -1.022 -1.7571 -0.3382 -1.0284 -1.7695 1.5911 1.3642 0.5172 -3.1742 -2.7373 -2.4139 0.0513 -2.6605 3.1742 0.4674 -2.2444 -1.0222 3 3 3 8 8 8 8 8 8 10 11 17 20 20 21 22 23 24 1 8 9 21 22 23 24 25 25 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 629 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000580000000000304000000000100000010000001E04100800000C2CC5D804B20E83C00208880225D258008200006020100888818E0CC80A663AA2953394700064D611B8990798D8818E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxo-ethyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxoethyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxoethyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxoethyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2-carboxy-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-oxidanylidene-ethyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2-carboxy-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-1-(4-hydroxyphenyl)-2-keto-ethyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BOEGTKLJZSQCCD-UHFFFAOYSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.09671686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H18N3O5S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)[NH3+])SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)[NH3+])SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.09671686 25 3 0 3 0 0 0 0 1 -1