59055739 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 16 16 16 11 11 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 4 1 5 1 7 -1 11 -1 1 1 2 2 3 3 4 5 6 7 8 9 10 10 11 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 29 30 32 33 34 34 34 36 38 38 38 21 26 27 31 33 35 7 11 23 28 28 29 15 38 37 36 21 23 24 22 29 43 30 19 31 34 31 36 32 35 37 35 53 54 22 39 23 40 25 28 26 27 41 42 44 45 30 32 33 46 47 48 49 37 50 51 52 1 1 1 1 1 1 7 7 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 21 1 13 22 39 1 1 22 14 21 23 40 1 1 15 -1 10 30 32 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 8.9282 6.3301 15.7624 8.0622 2 11.5082 8.0622 9.7942 12.7354 11.953 2.866 4.5981 9.7942 11.5082 12.9195 4.5981 5.4641 14.507 3.732 16.1364 9.7942 10.8025 10.8025 8.9282 8.0622 8.0622 7.1962 8.9282 12.4746 13.1803 5.4641 14.1467 14.9226 4.5981 15.5055 4.5981 3.732 11.6922 10.0125 10.5635 7.4516 7.8501 11.3465 7.5947 6.7976 14.8889 3.9781 4.5981 5.2181 11.0937 11.5305 12.2907 16.7486 15.9154 -0.824 0.676 -1.3196 3.676 2.176 1.3887 2.676 2.676 0.1855 -2.7106 2.676 3.676 0.676 -1.0367 -2.4538 0.676 2.176 -0.2987 1.176 0.4227 -0.324 -0.3281 0.6802 1.176 0.676 -0.324 1.176 2.176 -0.7798 -1.4884 1.176 -1.2316 -1.8625 -0.324 -0.3531 2.676 2.176 -3.676 -1.1455 -0.9002 -0.2163 -0.9066 -1.6352 1.651 1.651 -2.4816 -0.324 -0.944 -0.324 -3.5143 -4.2746 -3.8377 0.3245 1.002 8 8 8 8 8 8 8 8 8 6 5 8 8 3 3 16 16 17 17 18 18 19 21 22 32 36 33 35 19 31 31 36 32 35 37 39 14 33 37 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07BF830600000000000000000000000580160000000204000000000100000018000001E041C0000000C28C5D606A39913D81008AC0305F27C0210F0A9610A39010895F8205882649820C421141000001E02B001200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-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 disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[(2-methyl-6-oxido-5-oxo-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 disodium;(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-oxido-5-oxo-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 disodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-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 disodium;(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(2-methyl-6-oxidanidyl-5-oxidanylidene-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 disodium;(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-3-[[(5-keto-2-methyl-6-oxido-1,2,4-triazin-3-yl)thio]methyl]-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/C18H18N8O7S3.2Na/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);;/q;2*+1/p-2/b24-8-;;/t9-,15-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FDRNWTJTHBSPMW-BBJOQENWSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.00994696 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N8Na2O7S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 297 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.00994696 38 2 2 0 1 1 0 0 3 -1