59350330 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 16 16 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 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 21 23 23 24 24 25 26 26 27 29 29 29 15 19 27 28 17 21 22 41 22 12 29 30 47 30 15 17 18 16 21 33 23 38 25 28 28 45 46 16 31 17 32 20 22 20 34 35 24 23 25 36 26 37 27 39 40 42 30 43 44 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 15 1 10 16 31 1 1 16 11 15 17 32 1 1 23 12 21 25 36 3 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 4.5981 11.4322 7.178 8.4053 3.732 5.4641 9.295 9.479 10.7063 5.4641 7.178 8.5893 10.1769 11.8063 5.4641 6.4724 6.4724 4.5981 3.732 3.732 8.1445 4.5981 8.8501 2.866 9.8166 2 10.5924 11.1754 9.0342 9.7398 5.6824 6.2334 7.0163 3.1215 3.52 8.2509 2.866 7.9901 1.4631 2 3.732 10.5587 8.4728 8.6775 12.4185 11.5853 9.9165 0.6485 0.1529 2.8612 1.658 4.1485 4.1485 -1.6899 -4.3292 -3.107 2.1485 0.4358 -0.9813 1.1738 1.8952 1.1485 1.1444 2.1527 2.6485 1.1485 2.1485 0.6926 3.6485 -0.0159 2.6485 0.2409 2.1485 -0.39 1.1194 -2.6553 -3.3638 0.327 0.5723 -0.1627 1.2562 0.5659 -0.1752 3.2685 -1.1405 2.4585 1.5285 4.7685 -1.0091 -2.3921 -3.1624 1.797 2.4745 -4.7685 8 8 8 8 6 5 3 8 2 2 13 13 15 16 23 25 27 28 25 28 31 11 21 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 807 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 00000371E07BB800600000000000000000000000580160000000200000000000100000018000001E04140800000C28E5D606A19913D81208AC0325F27C0280F0A9610A39280895F824488B641820C521141000001602B191200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-(carboxymethoxyamino)acetyl]amino]-8-oxo-3-vinyl-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 (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-(carboxymethoxyamino)-1-oxoethyl]amino]-3-ethenyl-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>R</I>,7<I>R</I>)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyamino)acetyl]amino]-3-ethenyl-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 (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyamino)acetyl]amino]-3-ethenyl-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 (6R,7R)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-hydroxy-2-oxoethyloxyamino)ethanoyl]amino]-3-ethenyl-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 (6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-(carboxymethoxyamino)acetyl]amino]-8-keto-3-vinyl-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/C16H17N5O7S2/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/h2,5,9-10,14,20H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/t9?,10-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VIQAUOYEISSTLC-WUMONGPASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.05694025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17N5O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)NOCC(=O)O)SC1)C(=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(C3=CSC(=N3)N)NOCC(=O)O)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 238 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.05694025 30 3 2 1 0 0 0 0 1 -1