483168 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 17 18 18 18 9 14 11 15 17 16 27 16 17 9 11 12 10 23 24 10 19 11 20 13 16 14 15 21 22 25 26 18 28 29 30 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 1 7 10 19 3 1 10 8 9 11 20 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 6.3301 8.9101 3.732 5.4641 7.1962 2.866 7.1962 8.9101 7.1962 8.2044 8.2044 6.3301 5.4641 5.4641 4.5981 6.3301 2.866 2 7.3554 7.9654 4.8535 5.252 9.5093 8.7484 4.9966 4.1996 5.4641 1.69 1.4631 2.31 -1.6544 0.5583 -0.1544 1.8456 1.8456 1.3456 -0.1544 -1.8671 -1.1544 -1.1585 -0.1502 0.3456 -0.1544 -1.1544 0.3456 1.3456 0.3456 -0.1544 -1.7536 -1.7306 -1.0467 -1.737 -1.7078 -2.4656 0.8206 0.8206 2.4656 0.3826 -0.4644 -0.6913 3 5 9 10 1 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 461 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733800400000000000000000000000580000000000200000000000100000000000001E04100800000C28E5C006820803400608880205D05800000000400010000881880040024408202020161000001600B031000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7<I>R</I>)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R)-3-(acetyloxymethyl)-7-azanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7R)-3-(acetoxymethyl)-7-amino-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HSHGZXNAXBPPDL-VJSCVCEBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.04669266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H12N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC1=C(N2C([C@@H](C2=O)N)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.04669266 18 2 1 1 0 0 0 0 1 -1