19150 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 16 8 8 8 8 8 8 7 7 7 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 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 11 16 13 17 24 19 39 18 19 24 11 13 14 12 18 31 20 37 38 12 29 13 30 15 19 16 17 32 33 34 35 20 21 36 22 23 25 40 26 41 28 27 42 27 43 44 45 46 47 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 11 1 8 12 29 1 1 12 9 11 13 30 1 1 20 10 18 21 36 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 35 36 37 38 39 40 41 42 43 44 45 46 47 6.3301 8.9101 3.732 5.4641 10.1373 7.1962 2.866 7.1962 8.9101 10.3214 7.1962 8.2044 8.2044 6.3301 5.4641 5.4641 4.5981 9.8765 6.3301 10.5822 11.5486 12.2543 11.8095 2.866 13.2208 12.7759 13.4816 2 7.4145 7.9654 8.7484 4.8535 5.252 4.9966 4.1996 9.983 10.7589 9.7222 5.4641 12.0926 11.3719 13.6583 12.9376 14.0808 1.69 1.4631 2.31 -1.0254 1.1873 0.4746 2.4746 -0.0159 2.4746 1.9746 0.4746 -1.2381 -2.6553 -0.5254 -0.5296 0.4787 0.9746 0.4746 -0.5254 0.9746 -0.9813 1.9746 -1.6899 -1.433 -2.1416 -0.4676 0.9746 -1.8848 -0.2108 -0.9194 0.4746 -1.3469 -1.1016 -1.8367 -0.4178 -1.108 1.4495 1.4495 -1.8491 -3.0946 -2.8145 3.0946 -2.7401 -0.0283 -2.3241 0.3877 -0.7601 1.0115 0.1646 -0.0624 6 5 5 8 8 8 8 8 8 11 12 20 21 21 22 23 25 26 29 9 10 22 23 25 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 718 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07B3800400000000000000000000000580000000000304000000000100000010000001E04100800000C28E5D806B20883C00608880225D258008200006000100888818804C80A643AA0B531963000609600B8B9071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (6R,7R)-3-(acetoxymethyl)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (6R,7R)-3-(acetoxymethyl)-7-[[(2R)-2-amino-2-phenyl-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 FUBBGQLTSCSAON-PBFPGSCMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 405.099456 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C18H19N3O6S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 405.42496 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 164 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 405.099456 28 3 3 0 0 0 0 0 1 4