70630416 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 53 16 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 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 15 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 14 9 10 13 16 34 16 17 9 11 13 12 17 33 12 25 11 14 15 16 26 13 27 28 29 30 31 32 18 19 35 36 20 21 22 37 23 38 24 39 24 40 41 1 1 1 2 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 9 2 7 12 25 3 1 10 2 11 14 15 3 1 11 7 10 16 26 3 1 12 8 9 13 27 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 10.5287 9.2365 6.5715 8.8764 10.5236 5.3442 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 3.6721 3.2273 2.7056 2.2608 2 8.1897 8.7981 6.7041 10.9051 11.2292 10.2688 11.1349 10.9977 6.7332 9.0679 5.408 4.6385 4.1096 3.389 2.544 1.8233 1.4008 2.0707 1.2974 -0.7243 -2.0149 -1.4796 0.4788 -0.0116 1.7011 0.9884 0.4884 -0.3207 0.9925 -0.0158 1.0762 -0.0994 -1.2717 1.4442 2.1528 1.896 0.9306 2.6045 0.6737 2.3477 1.3823 1.6009 -0.7591 0.7558 0.5189 1.247 -0.601 -0.4639 0.4022 2.2996 -2.6045 2.5074 2.7152 0.4913 3.2031 0.0752 2.787 1.223 3 3 3 3 8 8 8 8 8 8 9 10 11 12 19 19 20 21 22 23 2 15 16 8 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B3800400200000000000000000000580160000000300000000580000000010000001E04300800000C28C7D804B20883C00208880221D218000200006000100888818800880A603AA09531946000249600B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-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 3-(iodomethyl)-3-methyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-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 3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-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 3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-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 3-(iodanylmethyl)-3-methyl-7-oxidanylidene-6-(2-phenylethanoylamino)-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 3-(iodomethyl)-7-keto-3-methyl-6-[(2-phenylacetyl)amino]-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/C16H17IN2O4S/c1-16(8-17)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-9-5-3-2-4-6-9/h2-6,11-12,14H,7-8H2,1H3,(H,18,20)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCXPXVUNUOEOBL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.99538 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17IN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)CI SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)CI Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.99538 24 4 0 4 0 0 0 0 1 -1