58650821 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 16 16 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 1 1 2 2 3 3 4 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 30 31 32 32 32 33 36 36 36 19 24 25 29 31 35 21 26 26 27 14 36 33 34 19 21 22 20 27 41 16 29 32 28 29 33 34 45 30 35 35 52 53 20 37 21 38 23 26 24 25 39 40 42 43 28 30 31 44 46 47 48 34 49 50 51 1 1 1 1 1 1 2 1 2 2 1 1 2 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 1 1 1 19 1 11 20 37 1 1 20 12 19 21 38 1 1 14 -1 8 28 27 30 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 8.0622 5.4641 14.6395 10.6421 7.1962 8.9282 11.8694 12.7591 3.732 2 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 3.732 2.866 14.8963 12.4983 9.1465 9.6975 6.5856 6.9841 10.4804 6.7287 5.9316 13.3044 2.3291 3.112 3.732 4.352 11.8997 12.3366 13.0968 16.3118 15.9249 -0.5981 0.9019 -0.1273 1.6146 2.9019 2.9019 0.4114 -2.9365 3.9019 2.9019 0.9019 -0.8108 0.9019 -2.2279 2.4019 1.4019 -1.6366 -1.454 -0.0981 -0.1023 0.906 1.4019 0.9019 -0.0981 1.4019 2.4019 -0.554 -1.2625 1.4019 -1.0057 -0.0729 -0.0981 2.9019 2.4019 -1.0937 -3.9019 -0.9196 -0.6743 0.0095 -0.6807 -1.4094 1.8768 1.8768 0.4478 1.0919 -0.0981 -0.7181 -0.0981 -3.7402 -4.5004 -4.0636 -1.0648 -2.0666 8 8 8 8 1 8 8 8 8 8 6 5 8 8 3 3 13 13 14 15 15 16 17 17 19 20 30 33 31 35 16 29 28 29 33 34 30 35 37 12 31 34 -1 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF800600000000000000000000000580160000000204000000000100000018000001E041C0000000C28C5D606A39913FA1008AC0305F27C0000F0A9610A39132895B8205882649820C421141000001602B001200000000000000000000000000000000000000000000000000000 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-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 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-[[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 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-[(2-methyl-5,6-dioxo-1<I>H</I>-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 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-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 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-[[2-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 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-[[(5,6-diketo-2-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/t9-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VAAUVRVFOQPIGI-RFAUZJTJSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.03823343 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N8O7S3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=NC(=O)C(=O)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(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 291 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.03823343 36 2 2 0 1 0 1 0 1 -1