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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 58 59 60 61 62 63 6.8671 7.8723 12.071 9.447 7.7331 6.001 9.7378 12.7414 7.7331 9.7414 4.269 5.135 2.5369 4.269 11.7414 12.7321 13.8507 8.7414 7.7331 8.7414 6.8671 6.001 6.001 8.7393 5.135 3.403 6.8671 10.2396 3.403 4.269 4.269 11.2396 3.403 11.7378 11.3292 12.938 13.2431 14.2431 7.9514 5.3905 5.789 10.0525 9.2756 3.403 3.1909 2.7924 4.481 4.8796 2 2.5369 3.093 2.866 3.713 7.7331 3.732 10.7225 13.3521 12.661 13.9143 14.3531 14.2419 14.8631 14.2444 -0.7286 -1.7309 -3.5543 1.4841 2.7714 2.7714 -1.9668 -0.2409 0.7714 -0.2348 0.7714 2.2714 0.7714 3.7714 -0.2389 -2.0775 -3.4647 -0.2327 -0.2286 0.7756 1.2714 0.7714 -0.2286 -1.2327 1.2714 1.2714 2.2714 -1.1018 2.2714 -0.2286 2.7714 -1.1039 -0.7286 -1.9709 -2.8836 -3.0561 0.6241 0.622 -1.0501 -0.1209 -0.8112 0.3015 -1.5438 0.6514 2.854 2.1638 -0.8112 -0.1209 1.0814 0.1514 -0.1916 -1.0386 -1.2655 3.3914 4.0814 -3.0113 1.2344 0.8373 -4.0814 -3.1013 0.002 0.6207 1.242 8 8 1 8 8 3 5 3 8 3 3 15 16 16 18 19 26 34 35 36 32 34 36 24 39 13 35 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1160 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF800600000000000000000000000580160000000204000000000100000018000001E04140800000C88E5D606A39913D81208AC0307F27C0080F0A9E10A39010895B8205882649820CC21141000001602B011200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-7-methanethioyl-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 (6S)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-7-methanethioyl-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 (6<I>S</I>)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-7-methanethioyl-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 (6S)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-7-methanethioyl-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 (6S)-3-(4-azanyl-6-azanylidene-3-ethyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-7-methanethioyl-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 (6S)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-8-keto-7-thioformyl-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/C21H25N9O5S3/c1-3-29-12(23)5-11(22)26-15(29)9-6-37-19-21(8-36,18(34)30(19)14(9)17(32)33)27-16(31)13(28-35-4-2)10-7-38-20(24)25-10/h7-8,12,19,22H,3-6,23H2,1-2H3,(H2,24,25)(H,27,31)(H,32,33)/t12?,19-,21?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ROFIQRJVUHBYRN-OSMCLUKGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 579.11407845 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25N9O5S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 579.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(CC(=N)N=C1C2=C(N3C(C(C3=O)(C=S)NC(=O)C(=NOCC)C4=CSC(=N4)N)SC2)C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(CC(=N)N=C1C2=C(N3[C@H](C(C3=O)(C=S)NC(=O)C(=NOCC)C4=CSC(=N4)N)SC2)C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 298 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 579.11407845 38 3 1 2 1 0 1 0 1 -1