59782009 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 16 16 16 14 14 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 7 8 9 10 10 11 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 29 30 31 31 31 32 32 32 33 33 33 34 37 38 38 38 39 39 39 40 40 40 41 41 41 42 44 44 44 21 26 27 35 36 37 7 31 32 33 15 38 39 40 23 28 28 29 16 44 42 43 21 23 24 22 29 49 36 61 30 20 35 41 34 36 35 42 43 72 22 45 23 46 25 28 26 27 47 48 50 51 30 34 52 53 54 55 56 57 58 59 60 37 62 63 64 65 66 67 68 69 70 71 73 74 75 43 76 77 78 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 1 13 22 45 1 1 22 14 21 23 46 1 1 16 -1 10 30 34 29 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 8.0622 5.4641 14.6395 7.1962 16.6076 10.6421 7.1962 8.9282 11.8694 11.087 3.732 2 8.9282 10.6421 15.8292 12.0534 3.732 14.0566 4.5981 2.866 8.9282 9.9365 9.9365 8.0622 7.1962 7.1962 6.3301 8.0622 11.6086 12.3142 7.1962 6.1962 8.1962 13.2807 4.5981 14.8963 13.641 17.3861 17.2353 15.9799 3.732 3.732 2.866 10.8262 9.1465 9.6975 6.5856 6.9841 10.4804 6.7287 5.9316 7.8162 7.1962 6.5762 6.1962 5.5762 6.1962 8.1962 8.8162 8.1962 15.9249 13.3044 17.7752 17.8687 16.9969 16.7527 17.6245 17.718 16.4625 15.5907 15.4973 2.3291 3.112 3.732 4.352 10.2276 10.6645 11.4247 -1.324 0.176 -0.8531 3.176 -1.5521 0.8887 2.176 2.176 -0.3145 -3.2106 3.176 2.176 0.176 -1.5367 -2.1799 -2.9538 0.176 -2.3625 1.676 0.676 -0.824 -0.8281 0.1802 0.676 0.176 -0.824 0.676 1.676 -1.2798 -1.9884 4.176 3.176 3.176 -1.7316 0.676 -1.8196 -0.7987 -0.9244 -2.3306 -0.7737 -0.824 2.176 1.676 -4.176 -1.6455 -1.4002 -0.7163 -1.4066 -2.1352 1.151 1.151 4.176 4.796 4.176 3.796 3.176 2.556 2.556 3.176 3.796 -2.7924 -0.2781 -1.407 -0.5352 -0.4418 -2.7198 -2.8132 -1.9414 -0.3845 -0.2911 -1.1629 0.366 -0.824 -1.444 -0.824 -4.0143 -4.7746 -4.3377 8 8 8 8 8 8 8 8 8 6 5 8 8 3 3 17 17 18 18 19 19 20 21 22 34 42 36 37 20 35 34 36 35 42 43 45 14 37 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1330 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BF80C600000000000000000000000580160000000204000000000100000018000001E141D0040000C28C5D606E39913FA1009AC0305F27C0000F0A9610A39132895B8205882649820C421141000001602B001200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethylsilyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(trimethylsilylamino)thiazol-4-yl]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-[[(2Z)-2-methoxyimino-1-oxo-2-[2-(trimethylsilylamino)-4-thiazolyl]ethyl]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-carboxylic acid trimethylsilyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethylsilyl (6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-methoxyimino-2-[2-(trimethylsilylamino)-1,3-thiazol-4-yl]acetyl]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 trimethylsilyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(trimethylsilylamino)-1,3-thiazol-4-yl]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 Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethylsilyl (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[2-(trimethylsilylamino)-1,3-thiazol-4-yl]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)-3-[[(5,6-diketo-2-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-7-[[(2Z)-2-methyloximino-2-[2-(trimethylsilylamino)thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid trimethylsilyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H34N8O7S3Si2/c1-31-24(27-18(34)19(35)28-31)42-10-12-9-40-21-15(20(36)32(21)16(12)22(37)39-44(6,7)8)26-17(33)14(29-38-2)13-11-41-23(25-13)30-43(3,4)5/h11,15,21H,9-10H2,1-8H3,(H,25,30)(H,26,33)(H,28,35)/b29-14-/t15-,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYKLTNMMPPEKTM-LECZYUNPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.12511204 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H34N8O7S3Si2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.9 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[Si](C)(C)C)SC2)C(=O)O[Si](C)(C)C 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(=N\OC)/C4=CSC(=N4)N[Si](C)(C)C)SC2)C(=O)O[Si](C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 263 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.12511204 44 2 2 0 1 1 0 0 1 -1