60000489 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 19 16 16 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 5 -1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 18 18 18 19 21 22 22 23 24 24 25 26 5 14 18 26 27 16 20 20 21 11 37 14 16 17 15 21 30 23 25 27 27 38 39 15 28 16 29 19 20 19 31 32 22 23 24 33 25 34 35 26 36 7 1 1 1 1 2 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 2 1 1 1 1 2 1 14 2 9 15 28 3 1 15 10 14 16 29 3 1 11 -1 8 23 21 25 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 3.732 4.5981 11.1754 7.178 3.732 5.4641 8.4053 9.295 5.4641 7.178 8.5893 10.5924 12.3651 5.4641 6.4724 6.4724 4.5981 3.732 3.732 4.5981 8.1445 2.866 8.8501 2 9.8166 10.1769 11.4322 5.6233 6.2334 7.0163 3.1215 3.52 2.866 1.4631 2 9.8403 9.1333 12.8477 12.4608 3.7185 -0.7815 -0.3107 1.4312 2.7185 2.7185 0.228 -3.1199 0.7185 -0.9942 -2.4114 -1.82 -1.6374 -0.2815 -0.2857 0.7226 1.2185 -0.2815 0.7185 2.2185 -0.7374 1.2185 -1.446 0.7185 -1.1891 -0.2563 -1.2771 -0.8807 -0.8578 -1.5928 -0.1739 -0.8641 1.8385 1.0285 0.0985 0.2644 -3.7185 -1.2482 -2.25 8 8 1 8 8 3 3 8 3 3 11 12 12 14 15 25 26 27 23 25 27 2 10 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 745 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800604000000000000000000000580160000000200000000000100000018000001E04140800000C28C5D604A19913D81008AC0325F27C0000F0A9610A39080895B820588A649820C421141000001602B081200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;7-[[2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;7-[[2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;7-[[2-(2-aminothiazol-4-yl)-2-hydroximino-acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13N5O5S2.K/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6;/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KAKOZLOHLLVLJD-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.99169233 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12KN5O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)[O-].[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)[O-].[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 215 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.99169233 27 2 0 2 1 0 1 0 2 -1