74686536 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 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 4 -1 9 1 1 1 2 3 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 19 25 42 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 40 25 41 1 1 2 2 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 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 10.3395 11.0602 12.2874 -0.6358 1.5769 0.3737 2.8642 2.8642 -0.2729 0.8642 -0.8485 -2.2656 -0.1358 -0.14 0.8683 1.3642 -0.1358 0.8642 -0.5917 -1.3002 1.3642 2.3642 -1.0434 -0.078 -1.752 0.1788 -1.4951 -0.5297 -0.735 -0.712 -1.4471 -0.0282 -0.7184 -1.4595 1.9011 1.6742 0.8272 -2.8642 -2.4273 -2.1039 0.3613 -2.3505 0.7774 -1.9344 -0.7122 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 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 624 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-ammonio-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-azaniumyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-ammonio-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BOEGTKLJZSQCCD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.08889182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.4 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 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.08889182 25 3 0 3 0 0 0 0 1 -1