65536 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 49 16 8 8 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 1 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 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 21 23 23 23 24 24 24 25 25 27 28 28 28 13 18 15 20 27 19 22 43 22 26 49 26 27 13 15 16 14 19 31 25 44 45 14 29 15 30 17 22 18 20 32 33 21 34 35 23 36 37 24 38 39 25 40 41 26 42 28 46 47 48 1 1 2 1 1 2 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 13 1 10 14 29 1 1 14 11 13 15 30 1 1 25 12 26 24 42 2 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 49 6.3301 8.9101 3.732 10.1373 5.4641 7.1962 14.8929 13.6656 2.866 7.1962 8.9101 13.4816 7.1962 8.2044 8.2044 6.3301 5.4641 5.4641 9.8765 4.5981 10.5822 6.3301 11.5486 12.2543 13.2208 13.9264 2.866 2 7.4145 7.9654 8.7484 4.8535 5.252 4.9966 4.1996 10.0736 10.8431 12.0573 11.2878 11.7457 12.5152 12.7833 5.4641 14.0808 13.0441 1.69 1.4631 2.31 15.3304 -0.7934 1.4193 0.7066 0.2162 2.7066 2.7066 -2.1044 -3.3266 2.2066 0.7066 -1.0061 -0.6873 -0.2934 -0.2975 0.7108 1.2066 0.7066 -0.2934 -0.7492 1.2066 -1.4578 2.2066 -1.201 -1.9095 -1.6527 -2.3612 1.2066 0.7066 -1.1148 -0.8696 -1.6046 -0.1857 -0.876 1.6816 1.6816 -1.8124 -2.0202 -0.8464 -0.6385 -2.2641 -2.472 -1.2134 3.3266 -0.5281 -0.248 1.2436 0.3966 0.1697 -2.5437 6 5 5 13 14 25 29 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 737 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C00400000000000000000000000580000000000200000000000100000000000001E04100800000C28E5C006820803C00608880205D0580000000040001000088188004002441A20A020165000041600B031019849001000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-(acetoxymethyl)-7-[[(5R)-5-amino-5-carboxy-pentanoyl]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 2021.10.14 (6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]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 2021.10.14 (6<I>R</I>,7<I>R</I>)-3-(acetyloxymethyl)-7-[[(5<I>R</I>)-5-amino-5-carboxypentanoyl]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 2021.10.14 (6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxypentanoyl]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 2021.10.14 (6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-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 2021.10.14 (6R,7R)-3-(acetoxymethyl)-7-[[(5R)-5-amino-5-carboxy-pentanoyl]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 2021.10.14 InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HOKIDJSKDBPKTQ-GLXFQSAKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.10493581 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H21N3O8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.10493581 28 3 3 0 0 0 0 0 1 -1