67788932 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 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 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 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 38 17 27 46 10 12 13 11 16 30 18 36 37 11 28 12 29 15 17 15 31 32 19 18 20 33 21 34 22 23 24 35 25 39 26 40 41 42 43 27 44 27 45 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 10 1 11 7 28 2 1 11 8 10 12 29 1 1 18 9 16 20 33 3 1 19 15 34 21 24 35 1 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 5.135 7.715 8.9422 6.001 4.269 13.2529 6.001 7.715 9.1263 6.001 7.0093 7.0093 5.135 4.269 4.269 8.6814 5.135 9.3871 3.403 10.3535 2.5369 10.6143 11.0592 2.5369 11.5808 12.0256 12.2864 6.2194 6.7703 7.5533 3.6584 4.0569 8.7879 3.403 2 9.5638 8.5271 6.001 10.1768 10.8975 1.9169 2.5369 3.1569 11.7425 12.4631 13.6904 -1.0254 1.1873 -0.0159 2.4746 2.4746 -0.6625 0.4746 -1.2381 -2.6553 -0.5254 -0.5296 0.4787 0.9746 -0.5254 0.4746 -0.9813 1.9746 -1.6899 0.9746 -1.433 0.4746 -0.4676 -2.1416 -0.5254 -0.2108 -1.8848 -0.9194 -1.3469 -1.1016 -1.8367 -0.4178 -1.108 -1.8491 1.5946 0.7846 -3.0946 -2.8145 3.0946 -0.0283 -2.7401 -0.5254 -1.1454 -0.5254 0.3877 -2.3241 -1.1018 5 5 3 8 8 8 8 8 8 10 11 18 20 20 22 23 25 26 28 8 9 22 23 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 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 4 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 00000371E07B3800400000000000000000000000580000000000304000000000100000010000001E04100800000C2CC5D804B20E83C00208880225D258008200006020100888818E0CC80A663AA2953394700064D611B8990798D8818E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>S</I>,7<I>R</I>)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(<I>Z</I>)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2-/t12?,13-,17+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WDLWHQDACQUCJR-SETGCFLVSA-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 2021.05.07 389.10454189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C\C1=C(N2[C@H]([C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.10454189 27 3 2 1 1 1 0 0 1 -1