60196280 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 16 11 11 8 8 8 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 1 1 1 1 1 4 1 5 1 7 -1 12 -1 1 1 2 2 3 3 6 7 8 9 10 10 11 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 23 23 24 24 25 25 27 27 28 28 29 29 30 30 32 33 35 36 37 37 37 39 41 41 41 24 29 30 34 36 38 26 31 31 32 18 41 39 40 58 59 60 61 62 63 24 26 27 25 32 46 33 22 34 37 35 38 34 39 40 38 56 57 25 42 26 43 28 31 29 30 44 45 47 48 33 35 36 49 50 51 52 40 53 54 55 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 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 24 1 16 25 42 1 1 25 17 24 26 43 1 1 18 -1 10 33 35 32 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 6.9282 4.3301 13.7624 6.0622 0 9.5082 6.0622 7.7942 10.7354 9.953 2.5981 0.866 7.3743 7.3743 7.3743 7.7942 9.5082 10.9195 2.5981 12.507 3.4641 1.732 14.1364 7.7942 8.8025 8.8025 6.9282 6.0622 6.0622 5.1962 6.9282 10.4746 11.1803 3.4641 12.1467 12.9226 2.5981 13.5055 2.5981 1.732 9.6922 8.0125 8.5635 5.4516 5.8501 9.3465 5.5947 4.7976 12.8889 1.9781 2.5981 3.2181 9.0937 9.5305 10.2907 14.7486 13.9154 7.9112 6.8374 7.9112 6.8374 7.9112 6.8374 3.4506 4.9506 2.955 7.9506 6.4506 5.6633 6.9506 6.9506 4.4601 1.5639 7.9506 6.9506 12.4535 14.9551 9.9519 4.9506 3.2379 1.8208 4.9506 3.9758 6.4506 5.4506 4.6973 3.9506 3.9464 4.9547 5.4506 4.9506 3.9506 5.4506 6.4506 3.4947 2.7862 5.4506 3.043 2.4121 3.9506 3.9214 6.9506 6.4506 0.5985 3.1291 3.3744 4.0582 3.368 2.6393 5.9255 5.9255 1.793 3.9506 3.3306 3.9506 0.7602 0 0.4368 4.599 5.2766 12.7635 12.7635 15.2651 15.2651 10.2619 10.2619 8 8 8 8 8 8 8 8 8 6 5 8 8 3 3 19 19 20 20 21 21 22 24 25 35 39 36 38 22 34 35 38 34 39 40 42 17 36 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07BFC30600000000000000000000000580160000000204000000000100000018000001E041C0800000C28C5D606A39913D81008AC0305F27C0210F0A9610A39010895F8205882649820C421141000001E02B001200000000000000000000000000000000000000000000000000000 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;trihydrate 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;trihydrate 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;trihydrate 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;trihydrate 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;trihydrate 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;trihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N8O7S3.2Na.3H2O/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);;;3*1H2/q;2*+1;;;/p-2/b24-8-;;;;;/t9-,15-;;;;;/m1...../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XMCDZRXQAGFWAK-PMCOHIMVSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.04164101 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H22N8Na2O10S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.6 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-].O.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-].O.O.O.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 300 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.04164101 41 2 2 0 1 1 0 0 6 -1