70676631 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 16 16 16 16 11 11 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 1 8 -1 12 -1 1 1 2 2 3 3 4 4 7 8 9 10 11 11 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 23 23 24 24 25 25 26 26 28 29 31 32 32 33 34 35 35 35 36 36 36 39 39 39 20 25 26 30 30 32 34 37 22 27 27 28 16 39 38 38 20 22 23 21 28 44 29 30 33 31 37 37 56 57 21 40 22 41 24 27 25 26 42 43 45 46 29 31 34 33 35 36 47 38 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 20 1 14 21 40 1 1 21 15 20 22 41 1 1 16 -1 11 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 56 57 9.3493 6.7512 5.7807 16.1835 2 8.4833 11.9293 8.4833 10.2153 13.1565 14.0462 2.9945 2.8135 10.2153 11.9293 13.3406 4.9716 14.9281 16.5575 10.2153 11.2236 11.2236 9.3493 8.4833 8.4833 7.6172 9.3493 12.8957 13.6014 5.8852 14.5678 4.8025 4.3025 15.3437 4.3958 3.308 15.9266 3.4013 13.7854 10.4336 10.9846 7.8727 8.2712 11.7676 8.0158 7.2187 15.3099 4.9974 4.3525 3.2432 2.6914 3.3728 13.1869 13.6237 14.3839 17.1697 16.3365 -0.9674 0.5326 2.0271 -1.463 4.2712 3.5326 1.2453 2.5326 2.5326 0.0421 -3.3058 4.1666 2.4441 0.5326 -1.1801 -2.5972 0.6259 -0.4422 0.2793 -0.4674 -0.4716 0.5367 1.0326 0.5326 -0.4674 1.0326 2.0326 -0.9233 -1.6318 1.0326 -1.375 2.235 1.369 -2.0059 3.1486 1.2645 -0.4965 3.2531 -4.2712 -1.2889 -1.0436 -0.3597 -1.05 -1.7786 1.5075 1.5075 -2.625 3.2986 3.7671 1.8811 1.1997 0.6479 -4.1095 -4.8697 -4.4329 0.1811 0.8586 8 8 8 8 8 8 8 8 6 5 8 8 3 3 4 4 17 17 18 18 20 21 31 32 30 32 34 37 30 33 31 37 40 15 34 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 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 00000371E07BB830700000000000000000000000580162C0000020000000000010000001E000001E04140000000C28C5D606A39913D81008AC0305F27C0000F1A9610A39001895B8605882649A60C421141000245603F84922AC00000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[[5-(carboxylatomethyl)-4-methyl-thiazol-2-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-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[[5-(carboxylatomethyl)-4-methyl-2-thiazolyl]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>E</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxylatomethyl)-4-methyl-1,3-thiazol-2-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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxylatomethyl)-4-methyl-1,3-thiazol-2-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-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[4-methyl-5-(2-oxidanidyl-2-oxidanylidene-ethyl)-1,3-thiazol-2-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-[[(2E)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[[[5-(carboxylatomethyl)-4-methyl-thiazol-2-yl]thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N6O7S4.2Na/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9;;/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32);;/q;2*+1/p-2/b25-12+;;/t13-,17-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WBOBLQIRACJNPA-QQFCNTMUSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.99152019 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N6Na2O7S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 628.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 310 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.99152019 39 2 2 0 1 1 0 0 3 -1