9690121 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 17 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 23 23 24 24 24 27 28 29 29 30 31 32 34 51 20 24 25 29 29 32 31 33 22 26 42 26 27 14 44 49 50 20 22 23 21 27 37 28 30 33 18 32 33 46 47 19 48 34 21 35 22 36 25 26 25 38 39 28 30 40 41 31 43 34 45 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 20 2 12 21 35 1 1 21 13 20 22 36 1 1 14 -1 10 28 30 27 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 6.3666 5.9128 4.1808 2.4487 12.747 8.4928 5.0468 6.7788 9.72 8.9376 6.8666 6.7788 8.4928 9.9041 11.4916 1.4782 13.121 0.5 0 6.7788 7.7871 7.7871 5.9128 5.0468 5.0468 5.9128 9.4592 10.1649 3.3147 11.1313 11.9072 1.5827 12.4901 0.6691 6.9971 7.5481 8.3311 4.4362 4.8347 2.9162 3.7132 5.0468 11.8735 8.7759 0.5402 13.7332 12.9 0.2478 7.4035 6.3297 7.3666 0 4.987 6.987 6.987 4.4914 7.1997 8.487 8.487 5.9965 3.1003 11.1084 6.487 4.7743 3.3572 5.5122 5.4924 6.2337 5.2845 6.1506 5.487 5.4828 6.4911 6.987 5.487 6.487 7.987 5.0311 4.3225 6.487 4.5794 3.9485 6.487 5.4578 6.8937 4.6655 4.9108 4.1757 5.5946 4.9044 6.012 6.012 9.107 3.3294 2.5018 7.5002 6.1354 6.813 4.7181 11.4184 11.4184 0 8 8 8 8 8 8 8 8 6 5 8 8 5 5 15 15 16 16 18 19 20 21 30 32 31 33 30 33 18 32 19 34 35 13 31 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073F800740000000000000000000000580162C0000020000000000010000001E000001E041C0800000828C5D604AD9913DA1208AE0115F77C0000F5AD619A3910289DB8305882649820C421141000001602B011200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-8-oxo-3-[(2H-triazol-4-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2<I>H</I>-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-8-oxidanylidene-3-(2H-1,2,3-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroximino-acetyl]amino]-8-keto-3-[(2H-triazol-4-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14N8O5S4.ClH.H2O/c16-15-18-5(2-30-15)8(21-28)11(24)19-9-12(25)23-10(14(26)27)6(3-29-13(9)23)31-4-32-7-1-17-22-20-7;;/h1-2,9,13,28H,3-4H2,(H2,16,18)(H,19,24)(H,26,27)(H,17,20,22);1H;1H2/b21-8-;;/t9-,13-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LBWIJMWZWJRRMO-AWXOXGPMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 567.9842427 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H17ClN8O6S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 569.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)SCSC4=NNN=C4.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)C(=O)O)SCSC4=NNN=C4.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 567.9842427 34 2 2 0 1 1 0 0 3 84