56642849 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 16 16 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 20 21 23 24 24 25 26 26 27 28 30 30 30 16 20 28 29 18 22 40 22 23 13 30 31 46 31 47 48 16 18 19 17 23 36 25 27 29 29 44 45 17 32 18 33 21 22 21 34 35 24 25 26 37 27 38 39 28 41 31 42 43 1 1 1 1 2 1 1 2 2 1 1 1 1 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 2 1 1 1 1 2 1 1 1 1 16 1 11 17 32 1 1 17 12 16 18 33 1 1 13 -1 7 25 23 27 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 3.135 9.9692 5.715 2.269 4.001 6.9422 7.8319 8.016 9.2432 5.4777 4.001 5.715 7.1263 8.7138 10.3433 4.001 5.0093 5.0093 3.135 2.269 2.269 3.135 6.6814 1.403 7.3871 0.5369 8.3535 9.1294 9.7123 7.5711 8.2768 4.2194 4.7703 1.6584 2.0569 5.5533 1.403 0 0.5369 2.269 9.0957 7.0098 7.2145 10.9554 10.1223 8.4535 6.0146 4.9408 5.417 4.9214 7.6297 8.917 8.917 6.4266 3.0786 0.4393 1.6615 11.5386 6.917 5.2043 3.7872 5.9423 6.6637 5.917 5.9129 6.9212 7.417 5.917 6.917 8.417 5.4612 7.417 4.7526 6.917 5.0094 4.3785 5.8879 2.1133 1.4047 5.0955 5.3408 6.0247 5.3344 4.6058 8.037 7.227 6.297 9.537 3.7594 2.3764 1.6061 6.5655 7.243 0 11.8486 11.8486 8 8 8 8 6 5 8 2 2 14 14 16 17 27 28 29 27 29 32 12 28 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 861 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 5 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 00000371E07BBC00600000000000000000000000580160000000200000000000100000018000001E04140800000C28E5D606A19913D81208AC0325F27C0200F0A9610A39080895F820588B649820C421141000001602B191200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(carboxymethoxyimino)-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>E</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-hydroxy-2-oxoethyloxyimino)ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloximino)acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15N5O7S2.H2O/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7;/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27);1H2/b20-9+;/t10-,14-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HPRLWADTNARROR-AAUIGXPGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.05185486 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17N5O8S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 239 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.05185486 31 2 2 0 1 1 0 0 2 -1