4084 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 16 8 8 8 8 7 7 7 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 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 9 10 13 16 37 16 17 9 11 13 12 17 35 18 24 12 26 11 14 15 16 27 13 28 29 30 31 32 33 34 18 19 36 20 21 22 38 23 39 25 40 25 41 42 43 44 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 9 1 6 12 26 3 1 11 6 10 16 27 3 1 12 7 9 13 28 3 1 18 8 17 19 36 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 9.2365 6.5715 8.8764 10.5236 5.3442 8.2854 6.5715 5.1602 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 3.9329 3.6721 3.2273 2.7056 2.2608 4.4545 2 8.1897 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 4.4619 9.0679 4.1096 3.389 2.544 1.8233 4.6162 3.8553 1.4008 0.387 -1.6347 -2.9252 -2.39 -0.4315 -0.922 0.7907 2.2078 0.078 -0.422 -1.231 0.0821 -0.9262 0.1658 -1.0098 -2.1821 0.5338 1.2424 0.9856 0.0202 1.6941 -0.2367 1.4373 2.9164 0.4719 0.6905 -1.6694 -0.1546 -0.3358 0.5302 0.6674 -1.5114 -1.3742 -0.5082 1.3892 1.6817 -3.5149 -0.4191 2.2927 -0.8352 1.8766 3.5149 2.7571 0.3127 3 3 3 3 8 8 8 8 8 8 9 11 12 18 19 19 20 21 22 23 1 16 7 17 20 21 22 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000C28C5D804B20883C00208A80221D31C008200006000100888818804880A603AA09531946000649600B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-6-[[2-(methyleneamino)-2-phenyl-acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-6-[[2-(methyleneamino)-1-oxo-2-phenylethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-6-[[2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-6-[[2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3-dimethyl-6-[[2-(methylideneamino)-2-phenyl-ethanoyl]amino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-keto-3,3-dimethyl-6-[[2-(methyleneamino)-2-phenyl-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FZECHKJQHUVANE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.10962727 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=C)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=C)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.10962727 25 4 0 4 0 0 0 0 1 -1