70549366 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 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 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 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 15 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 10 12 14 16 35 16 17 20 41 20 10 13 14 11 17 30 11 26 14 27 13 15 16 28 29 31 32 33 18 19 20 34 21 22 23 36 24 37 25 38 25 39 40 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 2 1 1 1 2 1 2 1 1 1 1 10 1 8 11 26 1 1 11 9 10 14 27 3 1 12 1 13 15 16 3 1 18 17 19 20 34 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 9.2365 6.5715 10.5287 11.5468 5.3442 4.4545 6.1266 8.2854 6.5715 8.2854 7.2771 9.8242 9.2365 7.2771 10.6333 10.6333 5.605 4.8994 3.9329 5.1602 3.6721 3.2273 2.7056 2.2608 2 8.1542 6.7041 8.9843 9.7734 6.7332 10.9977 11.1349 10.2688 4.4619 11.0303 4.1096 3.389 2.544 1.8233 1.4008 4.6162 -0.1861 -2.2078 -2.5774 -1.1761 -1.0046 2.3433 1.8916 -1.4951 0.2176 -0.4951 -0.4909 -0.9951 -1.8041 -1.4992 -0.4073 -1.5829 -0.0392 0.6693 0.4125 1.6347 -0.5529 1.1211 -0.8097 0.8642 -0.1012 0.3447 -0.7276 -2.3705 -2.1141 0.8162 -0.9089 -0.0429 0.0943 1.1086 -2.9418 -0.9922 1.7196 -1.4083 1.3035 -0.2604 2.9418 6 3 3 3 8 8 8 8 8 8 10 11 12 18 19 19 21 22 23 24 26 9 15 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 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 00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000D28C5D804B20883C00208880221D2180002000060001008888188008808603EA8953194600026F601A8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>R</I>)-6-[(2-carboxy-2-phenylacetyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-[(2-carboxy-2-phenylacetyl)amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-methyl-7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3-methyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16N2O6S/c1-16(15(23)24)7-18-12(20)10(13(18)25-16)17-11(19)9(14(21)22)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,17,19)(H,21,22)(H,23,24)/t9?,10?,13-,16?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSFDKCDLQUDDTB-LDHXMIFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.07290741 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CN2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CN2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O 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 2021.05.07 364.07290741 25 4 1 3 0 0 0 0 1 -1