70633727 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 16 8 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 8 12 11 13 30 13 14 8 10 11 9 14 27 9 22 11 23 12 13 24 25 26 15 16 28 29 17 18 19 31 20 32 21 33 21 34 35 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 2 1 1 1 2 1 2 1 1 1 1 8 1 6 9 22 1 1 9 7 8 11 23 3 1 10 6 12 13 24 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 5.5547 2.8897 6.8418 5.1946 4.117 4.6036 2.8897 4.6036 3.5954 5.5547 3.5954 6.1425 5.8637 3.1505 2.4449 2.7056 3.6721 2 3.9329 2.2608 3.2273 4.4724 3.0223 5.1163 6.6032 6.6032 2.2905 1.8835 2.0882 7.0334 4.1096 1.4008 4.5321 1.8233 3.389 -0.8036 -2.8253 -3.5806 -4.1158 0.8223 -2.1126 -0.3999 -1.1126 -1.1084 -2.4216 -2.1167 -1.6126 -3.3727 0.5655 1.2741 2.2394 2.4963 2.948 3.4617 3.9134 4.1702 -0.2728 -1.3451 -2.86 -2.0275 -1.1977 -0.5591 1.5372 0.7669 -4.1702 2.057 2.7888 3.6209 4.3527 4.7688 6 3 3 8 8 8 8 8 8 8 9 10 16 16 17 18 19 20 22 7 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 464 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800400000000000000000000000580160000000300000000580000000010000001E04100800000C28C5D804B00883C00208880221D218000200006000100888818800880A603AA09531946000209600B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-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 2021.10.14 (5R)-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 2021.10.14 (5<I>R</I>)-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 2021.10.14 (5R)-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 2021.10.14 (5R)-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 2021.10.14 (5R)-7-keto-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H14N2O4S/c17-10(6-8-4-2-1-3-5-8)15-11-12(18)16-9(14(19)20)7-21-13(11)16/h1-5,9,11,13H,6-7H2,(H,15,17)(H,19,20)/t9?,11?,13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PNALHQNFJYWEST-QEIKUCIBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.06742811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(N2[C@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.06742811 21 3 1 2 0 0 0 0 1 -1