70568817 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 47 48 16 8 8 8 8 7 7 6 6 6 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 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 10 12 11 13 16 13 14 8 11 12 9 14 34 9 10 29 11 30 31 32 13 33 15 17 35 36 18 37 38 19 20 21 22 23 39 24 40 26 41 27 42 25 43 25 44 45 28 46 28 47 48 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 8 6 9 10 29 3 1 9 7 8 11 30 1 1 12 1 6 13 33 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 47 48 6.1425 2.8897 6.8418 5.1946 4.117 4.6036 2.8897 4.6036 3.5954 5.5547 3.5954 5.5547 5.8637 3.1505 2.4449 7.1509 2.7056 8.129 2 3.6721 8.438 8.7982 2.2608 3.9329 3.2273 9.4162 9.7763 10.0853 4.5079 3.0223 6.0916 5.3025 5.1163 2.2905 1.8835 2.0882 6.5369 7.1292 1.4008 4.1096 8.0232 8.6066 1.8233 4.5321 3.389 9.6078 10.1912 10.6918 -0.7485 -1.9612 -2.7164 -3.2517 1.6865 -1.2484 0.4642 -0.2485 -0.2443 0.0606 -1.2526 -1.5575 -2.5085 1.4296 2.1382 -3.6675 3.1036 -3.8754 3.8122 3.3604 -4.8265 -3.1323 4.7775 4.3258 5.0344 -5.0344 -3.3402 -4.2912 0.3641 -0.481 0.3706 0.627 -1.9959 0.305 2.4014 1.6311 -3.7538 -4.2871 3.6529 2.9211 -5.2872 -2.5426 5.2168 4.485 5.6329 -5.624 -2.8794 -4.4201 3 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 17 17 18 18 19 20 21 22 23 24 26 27 10 7 13 19 20 21 22 23 24 26 27 25 25 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000580160000000306000000580000000014000001E04100000000C28E5D806B00883C00408880221D218000200006000100888818808880A663AA0B53997300024D601B8A80798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (6S)-7-oxo-6-[(2-phenylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (6<I>S</I>)-7-oxo-6-[(2-phenylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (6S)-7-oxo-6-[(2-phenylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) (6S)-7-oxidanylidene-6-(2-phenylethanoylamino)-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-7-keto-6-[(2-phenylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O4S/c24-17(11-14-7-3-1-4-8-14)22-18-16-13-28-20(23(16)19(18)25)21(26)27-12-15-9-5-2-6-10-15/h1-10,16,18,20H,11-13H2,(H,22,24)/t16?,18-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCVJJEZXVYCUTP-IPCDKGFNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.11437830 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(C(=O)N2C(S1)C(=O)OCC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2[C@@H](C(=O)N2C(S1)C(=O)OCC3=CC=CC=C3)NC(=O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.11437830 28 3 1 2 0 0 0 0 1 -1