59967903 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 89 16 16 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 23 24 25 26 28 28 28 5 15 20 26 27 17 21 36 22 37 22 23 12 28 15 17 18 16 23 33 24 25 27 27 39 40 16 29 17 30 19 22 20 21 31 32 34 35 24 25 26 38 41 42 43 6 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 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 15 2 10 16 29 3 1 16 11 15 17 30 3 1 12 -1 9 24 25 23 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 2 5.4641 12.0414 8.0441 2.866 4.5981 6.3301 9.2713 8.4889 6.3301 8.0441 9.4554 11.4585 13.2311 6.3301 7.3384 7.3384 5.4641 4.5981 4.5981 3.732 5.4641 9.0105 9.7162 10.6826 11.0429 12.2983 8.2281 6.4894 7.9115 3.9875 4.386 7.8824 4.1306 3.3335 2.866 4.5981 10.7063 13.7137 13.3268 7.6296 8.0664 8.8267 1.366 -0.634 -0.1631 1.5787 0.866 2.866 2.866 0.3755 -2.5206 0.866 -0.8467 -2.2638 -1.6725 -1.4899 -0.134 -0.1381 0.8702 1.366 0.866 -0.134 1.366 2.366 -0.5898 -1.2984 -1.0416 -0.1087 -1.1296 -3.486 -0.7332 0.0986 -0.0263 -0.7166 -1.4452 1.841 1.841 0.246 3.486 0.4119 -1.1007 -2.1024 -3.3243 -4.0846 -3.6477 8 8 8 8 3 3 8 3 3 13 13 15 16 25 26 27 25 27 2 11 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800600000000000000000000000580160000000200000000000100000018000001E04140800000C28E5D606A39913D81208AC0305F27C0000F0A9610A39000895B8205882749820C421145000001602B011200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 actinium;7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-(hydroxymethyl)-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 actinium;7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-(hydroxymethyl)-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 actinium;7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-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 actinium;7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-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 actinium;7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-(hydroxymethyl)-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 actinium;7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-3-methylol-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/C14H15N5O6S2.Ac/c1-25-18-7(6-4-27-14(15)16-6)10(21)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19;/h4,8,12,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,23,24);/b18-7-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GUIOYQSGJRQTPL-AMWHJWHASA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.07413 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15AcN5O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CO)C(=O)O.[Ac] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CO/N=C(/C1=CSC(=N1)N)\C(=O)NC2C3N(C2=O)C(=C(CS3)CO)C(=O)O.[Ac] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 221 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.07413 28 2 0 2 1 1 0 0 2 -1