74685689 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 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 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 10 14 12 16 18 18 27 46 10 12 13 11 16 30 17 35 36 37 11 28 12 29 15 18 15 31 32 19 17 20 33 21 34 22 23 26 38 24 39 25 40 27 41 27 42 43 44 45 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 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 10 1 7 11 28 3 1 11 8 10 12 29 3 1 17 9 16 20 33 3 1 19 15 34 21 26 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 5.4641 8.0441 9.2713 4.5981 6.3301 13.582 6.3301 8.0441 9.4554 6.3301 7.3384 7.3384 5.4641 4.5981 4.5981 9.0105 9.7162 5.4641 3.732 10.6826 2.866 10.9434 11.3883 11.9099 12.3547 2 12.6155 6.4894 7.9115 7.8824 3.9875 4.386 10.1537 3.732 9.2937 10.0539 8.8568 2.866 10.5059 11.2266 12.0716 12.7922 2.31 1.4631 1.69 14.0195 -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 2.3642 1.3642 -1.0434 0.8642 -0.078 -1.752 0.1788 -1.4951 1.3642 -0.5297 -0.735 0.0967 -1.4471 -0.0282 -0.7184 -1.7396 1.9842 -2.8642 -2.4273 -2.1039 0.2442 0.3613 -2.3505 0.7774 -1.9344 1.9011 1.6742 0.8272 -0.7122 3 3 3 1 8 8 8 8 8 8 10 11 17 19 20 20 22 23 24 25 1 8 9 21 22 23 24 25 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 694 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 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 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-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]-8-oxo-3-prop-1-enyl-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]-8-oxo-3-prop-1-enyl-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]-8-oxo-3-prop-1-enyl-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]-8-oxidanylidene-3-prop-1-enyl-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-prop-1-enyl-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/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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WDLWHQDACQUCJR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 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)[NH3+])SC1)C(=O)[O-] SMILES Isomeric 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)[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 2021.05.07 389.10454189 27 3 0 3 1 0 1 0 1 -1