60148412 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 16 16 16 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 1 1 4 1 1 1 2 2 3 3 5 6 6 7 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 24 24 25 25 26 26 28 29 31 32 33 33 33 34 37 37 37 20 25 26 30 32 36 22 27 45 27 28 15 37 34 35 20 22 23 21 28 42 18 30 33 29 30 34 31 36 35 47 36 54 55 21 38 22 39 24 27 25 26 40 41 43 44 29 31 32 46 48 49 50 35 51 52 53 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 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 20 1 12 21 38 1 1 21 13 20 22 39 1 1 15 -1 9 29 28 31 1 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 6.0622 3.4641 12.6395 6.9058 8.6421 5.1962 6.9282 9.8694 10.7591 1.732 0 6.9282 8.6421 1.732 10.0534 2.5981 12.0566 0.866 13.8292 6.9282 7.9365 7.9365 6.0622 5.1962 5.1962 4.3301 6.0622 9.6086 10.3142 2.5981 11.2807 11.641 1.732 1.732 0.866 12.8963 10.4983 7.1465 7.6975 4.5856 4.9841 8.4804 4.7287 3.9316 5.1962 11.3044 0.3291 1.112 1.732 2.3521 9.8997 10.3366 11.0968 14.3118 13.9249 3.9023 5.4023 4.3732 10.4036 6.115 7.4023 7.4023 4.9118 1.5639 8.4023 7.4023 5.4023 3.6896 5.4023 2.2725 6.9023 2.8638 5.9023 3.0464 4.4023 4.3982 5.4065 5.9023 5.4023 4.4023 5.9023 6.9023 3.9464 3.2379 5.9023 3.4947 4.4276 4.4023 7.4023 6.9023 3.4067 0.5985 3.5808 3.8261 4.51 3.8197 3.0911 6.3773 6.3773 8.0223 4.9482 5.5923 4.4023 3.7823 4.4023 0.7602 0 0.4368 3.4356 2.4339 8 8 8 8 8 8 8 8 8 6 5 8 8 3 3 14 14 16 16 17 17 18 20 21 31 34 32 36 18 30 30 34 31 36 35 38 13 32 35 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 4 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 00000371E07BF820600000000000000000000000580160000000204000000000100000018000001E041C0800000C28C5D606A39913FA1208AC0305F27C0000F0A9610A39132895B8205882649820C421141000001602B011200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(6R,7R)-7-[[(2E)-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-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(6R,7R)-7-[[(2E)-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-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(6<I>R</I>,7<I>R</I>)-7-[[(2<I>E</I>)-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-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(6R,7R)-7-[[(2E)-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-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(6R,7R)-7-[[(2E)-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-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(6R,7R)-7-[[(2E)-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-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N8O7S3.Na/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;+1/b24-8+;/t9-,15-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YOBPSXOHCHDCMU-IXIFSOOLSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.03582775 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N8NaO7S3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.6 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.[Na+] 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)SC2)C(=O)O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 288 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.03582775 37 2 2 0 1 1 0 0 2 -1