441128 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 16 8 8 8 8 7 7 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 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 15 15 15 17 17 17 18 18 14 17 12 27 11 16 32 16 8 11 13 18 33 34 9 10 19 11 12 20 14 21 22 15 23 14 16 24 25 26 18 28 29 30 31 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 6 9 10 19 1 1 9 8 12 11 20 2 1 12 2 9 15 23 1 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 7.2192 3.2273 2.9665 6.9186 5.2713 4.6804 9.2192 4.6804 3.6721 5.6314 3.6721 2.9665 5.6314 6.2192 2 5.9405 7.7192 8.7192 4.5491 2.8865 6.1684 5.3793 2.529 1.8408 1.4008 2.1592 2.7898 7.8269 7.1366 8.6116 9.3018 7.1102 9.8392 8.9092 -0.0299 2.1482 -1.2426 -1.9979 -2.5331 -0.5299 1.7022 0.4701 0.4743 0.7791 -0.534 1.1828 -0.8389 -0.0299 0.926 -1.79 0.8361 0.8361 1.3099 0.1498 1.0891 1.3455 1.6221 1.5252 0.7668 0.3268 2.5875 1.4467 1.0482 0.2256 0.6241 -2.5875 1.7022 2.2391 6 5 5 8 9 12 19 20 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800400000000000000000000000580100000000000000000400000000000000001E04100800000D3CE5C006820803400208880005D0580000000020001000088188004802141E20802004500006B600B811039800000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,6S)-3-(2-aminoethylthio)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>R</I>,6<I>S</I>)-3-(2-aminoethylsulfanyl)-6-[(1<I>R</I>)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,6S)-3-(2-azanylethylsulfanyl)-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,6S)-3-(2-aminoethylthio)-6-[(1R)-1-hydroxyethyl]-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WKDDRNSBRWANNC-ATRFCDNQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.08307817 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H16N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.08307817 18 3 3 0 0 0 0 0 1 -1