57309287 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 50 51 52 53 54 55 56 57 16 16 16 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 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 2 2 3 3 4 5 5 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 29 30 32 34 35 36 36 37 40 40 40 21 26 27 31 35 38 23 28 48 28 29 15 40 34 39 57 39 21 23 24 22 29 45 31 33 34 30 17 31 33 49 32 38 33 37 38 55 56 22 41 23 42 25 28 26 27 43 44 46 47 30 32 35 36 50 37 51 39 52 53 54 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 21 1 12 22 41 1 1 22 13 21 23 42 1 1 15 -1 8 30 29 32 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8.1899 7.2579 12.9456 11.5879 11.1719 9.8828 11.6978 10.1242 5.135 2.5369 3.403 9.8363 9.9681 6.001 10.0721 7.5309 6.9473 12.693 5.135 14.3876 9.1684 9.9161 10.5895 9.5256 8.5471 7.8792 8.2364 10.1934 10.859 10.911 6.9473 11.8019 6.001 5.135 11.958 4.269 4.269 13.3999 3.403 9.2853 8.7823 10.5007 7.3323 7.4967 9.448 8.257 8.8502 11.586 7.1399 11.5194 3.732 9.6228 8.7652 8.9478 14.7776 14.61 2 0.5926 -2.259 5.5256 0.6687 -1.4341 -2.5908 2.3838 5.4698 -2.0142 -4.5142 -6.0142 0.0545 2.4739 -3.5142 4.4712 -4.0142 -4.819 3.9274 -5.0142 4.4786 0.7988 1.4753 0.7248 -0.896 -1.1022 -0.3579 -2.0528 -1.6403 2.9282 3.9268 -3.2095 4.3811 -4.5142 -3.0142 5.3689 -3.5142 -4.5142 4.6348 -5.0142 6.0142 1.556 1.6818 -0.0659 -0.8458 2.8114 -2.6724 -2.1401 -1.8956 -5.4083 5.8071 -3.2042 6.5343 6.3517 5.4941 4.9606 3.8999 -4.8242 8 8 8 8 8 1 8 8 8 8 8 8 8 5 6 8 8 8 3 3 14 14 14 15 16 16 17 18 18 19 19 21 22 32 34 36 35 38 31 33 34 30 17 31 33 32 38 33 37 41 13 35 36 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC00600000000000000000000000580162000000204000000000100040018000001E041C0800000C28C5D606A39913FA1208AC0325F27C0090F0A9610A39050895B8205882649820CC21141000001702B011E00000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(7-carboxy-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-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 (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(7-carboxy-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]methyl]-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 (6<I>R</I>,7<I>R</I>)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-carboxy-5-oxo-1<I>H</I>-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-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 (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(7-carboxy-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-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 (6R,7R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(7-carboxy-5-oxidanylidene-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-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 (6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[[(7-carboxy-5-keto-1H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]methyl]-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/C20H17N9O8S3/c1-37-27-10(8-5-39-18(21)22-8)13(31)24-11-14(32)29-12(17(35)36)6(3-38-15(11)29)4-40-20-26-25-19-23-7(16(33)34)2-9(30)28(19)20/h2,5,11,15H,3-4H2,1H3,(H2,21,22)(H,23,25)(H,24,31)(H,33,34)(H,35,36)/t11-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KCXUQTLIFBBUKE-IAQYHMDHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 607.03622206 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17N9O8S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 607.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NNC5=NC(=CC(=O)N54)C(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NNC5=NC(=CC(=O)N54)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 320 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 607.03622206 40 2 2 0 1 0 1 0 1 -1