71314227 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 35 16 8 8 8 8 8 8 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 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 24 24 25 25 26 26 27 23 11 12 15 18 39 18 19 22 43 22 11 13 15 14 19 37 14 28 13 16 17 18 29 15 30 31 32 33 34 35 36 20 21 22 38 23 24 25 26 40 27 41 27 42 44 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 11 2 9 14 28 1 1 13 9 18 12 29 2 1 14 10 11 15 30 1 1 20 19 21 22 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 3.4881 9.2365 6.5715 8.8764 10.5236 5.3442 6.1266 4.4545 8.2854 6.5715 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 3.9329 5.1602 3.2273 3.6721 2.2608 2.7056 2 8.1542 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 4.4619 9.0679 4.1096 1.8233 2.544 6.2883 1.4008 2.8854 0.6129 -1.4089 -2.6994 -2.1641 -0.2057 2.6905 3.1422 -0.6962 1.0165 0.3038 -0.1962 -1.0052 0.308 -0.7003 0.3916 -0.7839 -1.9562 0.7597 1.4683 1.2114 2.4337 1.92 0.246 1.6632 -0.0108 0.6978 1.1436 -1.4436 0.0713 -0.11 0.7561 0.8932 -1.2855 -1.1484 -0.2824 1.6151 1.9076 -3.289 -0.1933 2.1025 -0.6093 3.289 0.5385 6 6 5 3 8 8 8 8 8 8 11 13 14 20 21 21 23 24 25 26 28 18 10 22 23 24 25 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 686 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 3 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 00000371E07B3800401000000000000000000000580160000000300000000580000000010000001E0450080001AD28C5D804B20883C00208880221D218000200006000140888818800A80A603EA8953194600026F601B88A1798C8E08E80000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6R)-6-[[2-(2-bromophenyl)-2-carboxy-acetyl]amino]-3,3-dimethyl-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 2021.05.07 (2S,5R,6R)-6-[[2-(2-bromophenyl)-2-carboxy-1-oxoethyl]amino]-3,3-dimethyl-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 2021.05.07 (2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[2-(2-bromophenyl)-2-carboxyacetyl]amino]-3,3-dimethyl-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 2021.05.07 (2S,5R,6R)-6-[[2-(2-bromophenyl)-2-carboxyacetyl]amino]-3,3-dimethyl-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 2021.05.07 (2S,5R,6R)-6-[[2-(2-bromophenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-3,3-dimethyl-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 2021.05.07 (2S,5R,6R)-6-[[2-(2-bromophenyl)-2-carboxy-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17BrN2O6S/c1-17(2)11(16(25)26)20-13(22)10(14(20)27-17)19-12(21)9(15(23)24)7-5-3-4-6-8(7)18/h3-6,9-11,14H,1-2H3,(H,19,21)(H,23,24)(H,25,26)/t9?,10-,11+,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QMRKRMBPJNAEMB-UWFZAAFLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.99907 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17BrN2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.99907 27 4 3 1 0 0 0 0 1 -1