70408011 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 7 11 28 1 1 11 8 10 12 29 3 1 18 9 16 20 33 3 1 19 15 34 21 35 24 2 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 5.4641 8.0441 9.2713 6.3301 4.5981 13.582 6.3301 8.0441 9.4554 6.3301 7.3384 7.3384 5.4641 4.5981 4.5981 9.0105 5.4641 9.7162 3.732 10.6826 2.866 10.9434 11.3883 2 11.9099 12.3547 12.6155 6.5484 7.9115 7.8824 3.9875 4.386 10.1537 3.732 2.866 9.8929 8.8562 6.3301 10.5059 11.2266 2.31 1.4631 1.69 12.0716 12.7922 14.0195 -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 0.9746 -0.2108 -1.8848 -0.9194 -1.3469 -0.2929 -1.8367 -0.4178 -1.108 -2.1292 1.5946 -0.1454 -3.0946 -2.8145 3.0946 -0.0283 -2.7401 1.5115 1.2846 0.4376 0.3877 -2.3241 -1.1018 6 3 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 (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-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 (6R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-[(E)-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>R</I>)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(<I>E</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 (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-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 (6R)-7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-3-[(E)-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 (6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-[(E)-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-JIPQYFNJSA-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(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 1 2 1 1 0 0 1 -1