59857959 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 16 16 16 8 8 8 8 8 8 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 1 1 1 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 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 29 30 31 31 31 32 32 35 35 36 36 36 18 23 24 28 30 34 20 25 44 25 26 13 36 33 18 20 21 19 26 41 15 28 31 27 28 33 32 46 29 34 34 55 56 19 37 20 38 22 25 23 24 39 40 42 43 27 29 30 45 47 48 49 33 35 50 51 52 53 54 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 18 1 10 19 37 1 1 19 11 18 20 38 1 1 13 -1 8 27 29 26 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 50 51 52 53 54 55 56 8.0622 5.4641 14.6395 10.6421 7.1962 8.9282 11.8694 11.087 3.732 8.9282 10.6421 3.732 12.0534 4.5981 2.866 14.0566 15.8292 8.9282 9.9365 9.9365 8.0622 7.1962 7.1962 6.3301 8.0622 11.6086 12.3142 4.5981 13.2807 13.641 3.732 2.866 3.732 14.8963 2 10.8262 9.1465 9.6975 6.5856 6.9841 10.4804 6.7287 5.9316 7.1962 13.3044 2.3291 3.112 3.732 4.352 2 1.4631 10.2276 10.6645 11.4247 16.3118 15.9249 -0.824 0.676 -0.3531 1.3887 2.676 2.676 0.1855 -2.7106 3.676 0.676 -1.0367 0.676 -2.4538 2.176 1.176 -1.8625 -1.6799 -0.324 -0.3281 0.6802 1.176 0.676 -0.324 1.176 2.176 -0.7798 -1.4884 1.176 -1.2316 -0.2987 -0.324 2.176 2.676 -1.3196 2.676 -3.676 -1.1455 -0.9002 -0.2163 -0.9066 -1.6352 1.651 1.651 3.296 0.2219 0.866 -0.324 -0.944 -0.324 3.296 2.366 -3.5143 -4.2746 -3.8377 -1.2907 -2.2924 8 8 8 8 6 5 8 3 3 16 16 18 19 29 30 34 29 34 37 11 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF800600000000000000000000000580160000000204000000000100000018000001E041C0800000C28C5D606A39913FA1208AC0305F27C0080F0A9610A39112895B8205882649820C421141000001602B011A00000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-6-methylene-5-oxo-1H-1,2,4-triazin-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-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(2-methyl-6-methylene-5-oxo-1H-1,2,4-triazin-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<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-methylidene-5-oxo-1<I>H</I>-1,2,4-triazin-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-methylidene-5-oxo-1H-1,2,4-triazin-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-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(2-methyl-6-methylidene-5-oxidanylidene-1H-1,2,4-triazin-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-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-3-[[(5-keto-2-methyl-6-methylene-1H-1,2,4-triazin-3-yl)thio]methyl]-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/C19H20N8O6S3/c1-7-13(28)23-19(26(2)24-7)36-5-8-4-34-16-11(15(30)27(16)12(8)17(31)32)22-14(29)10(25-33-3)9-6-35-18(20)21-9/h6,11,16,24H,1,4-5H2,2-3H3,(H2,20,21)(H,22,29)(H,31,32)/b25-10-/t11-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ANSQFEBCMRABCT-YJTPYROTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.06679391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N8O6S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=NC(=O)C(=C)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=NC(=O)C(=C)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 271 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.06679391 36 2 2 0 1 1 0 0 1 -1