6537446 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 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 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 5 -1 9 1 1 1 2 2 3 4 5 6 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 26 26 27 27 28 29 29 30 30 33 34 37 37 37 27 29 15 36 25 31 32 32 33 13 37 18 19 20 24 28 29 31 25 55 56 30 33 58 34 35 36 35 36 62 63 21 22 23 25 21 38 39 22 40 41 23 42 43 44 45 46 47 48 49 26 50 51 27 28 52 53 32 30 54 31 57 34 35 59 60 61 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 29 1 10 30 54 1 1 30 12 29 31 57 1 1 13 -1 8 34 35 33 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 7.1962 14.0303 2 9.7761 8.0622 6.3301 11.0034 10.221 4.5981 8.0622 2.866 9.7761 11.1874 12.775 13.1905 14.4044 3.732 5.2897 2.7654 5.2275 4.3237 2.3428 4.3615 5.4641 2.866 6.3301 6.3301 7.1962 8.0622 9.0705 9.0705 7.1962 10.7426 11.4482 12.4147 13.7735 9.9602 5.8527 5.5005 3.0443 2.2075 5.5218 5.7815 4.4901 3.7281 1.7759 2.1027 3.8074 4.6558 5.8626 5.0656 5.7196 6.1181 8.2805 2.3291 3.403 9.6435 9.6144 9.3616 9.7985 10.5587 15.0166 14.1834 -0.324 -0.8196 0.676 1.8887 3.176 3.176 0.6855 -2.2106 1.176 1.176 -0.824 -0.5367 -1.9538 0.2013 -1.3625 0.9227 0.676 2.3917 2.1344 -0.173 2.6505 1.228 -0.673 1.676 0.176 1.176 0.176 1.676 0.176 0.1719 1.1802 2.676 -0.2798 -0.9884 -0.7316 0.1469 -3.176 2.1321 2.9748 2.6881 2.4049 -0.7187 0.1054 3.2478 2.8227 1.4791 0.6564 -0.9513 -1.2187 2.151 2.151 0.2837 -0.4066 -0.6455 -1.134 -1.134 0.4086 -1.1352 -3.0143 -3.7746 -3.3377 0.8245 1.502 8 8 8 8 8 6 5 2 2 14 14 15 29 30 15 36 35 36 35 54 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BF8006000000000000000000000005801600000002C58B1000000100000018000001E04144000000E28C5C306831807D81008AC0307F07C0080D0094000B9010881A80040824C1A20C020141000001602B001001400000B00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-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 2021.10.14 (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-1-oxoethyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)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 2021.10.14 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-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 2021.10.14 (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-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 2021.10.14 (6R,7R)-3-[(4-aminocarbonyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl]amino]-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 2021.10.14 (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyloximino-acetyl]amino]-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUVHVMCKLDZLGN-TVNFHGJBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 550.14167293 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26N8O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 550.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 260 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 550.14167293 37 2 2 0 1 1 0 0 1 -1