23691034 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 19 16 8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 5 -1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 5 10 13 14 16 20 20 10 12 14 11 15 16 15 17 33 11 29 14 30 13 20 31 18 19 21 22 17 23 32 34 35 36 37 38 39 40 41 42 43 44 45 24 25 26 46 27 47 28 48 28 49 50 7 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 2 7 11 29 3 1 11 8 10 14 30 3 1 12 7 13 20 31 3 1 17 9 16 23 32 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 48 49 50 9.0162 9.0672 6.4023 4.9584 8.7071 10.3544 8.1162 6.4023 5.6706 8.1162 7.1079 9.0672 9.655 7.1079 6.5607 5.4142 4.9621 10.4641 10.4641 9.3763 7.0166 7.5481 3.9747 3.3438 3.6183 2.3564 2.6309 2 7.985 6.3223 8.4662 4.7011 5.5749 10.8285 10.9656 10.0996 10.0996 10.9656 10.8285 7.5684 7.2992 6.4647 7.4498 8.1603 7.6463 3.5648 4.0094 1.9653 2.4099 1.3878 -3.3614 0.9019 -1.1198 0.2611 -2.4103 -1.8751 -0.4071 1.3056 2.7488 0.5929 0.5971 -0.7161 0.0929 -0.4112 2.293 1.1512 2.0431 0.6807 -0.4949 -1.6672 3.183 2.1345 2.2016 1.4258 3.1359 1.5842 3.2944 2.5185 1.4327 0.2726 -1.3172 2.8521 3.3614 0.1791 1.0451 1.1823 -0.9965 -0.8593 0.0067 2.9004 3.7349 3.4657 1.5224 2.0363 2.7467 0.8465 3.617 1.1032 3.8737 2.6168 3 3 3 3 8 8 8 8 8 8 10 11 12 17 23 23 24 25 26 27 29 30 31 32 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 695 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800404000000000000000000000580162C00000300000000580000000010000001E04100000000C28C5D804B30883C00008880221D218008200006000100888818804888A603AA095319420086C9702B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;6-(2,2-dimethyl-5-oxo-4-phenyl-imidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;6-(2,2-dimethyl-5-oxo-4-phenyl-1-imidazolidinyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;6-(2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;6-(2,2-dimethyl-5-oxidanylidene-4-phenyl-imidazolidin-1-yl)-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;7-keto-6-(5-keto-2,2-dimethyl-4-phenyl-imidazolidin-1-yl)-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRSPJBLLJXVPDD-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.09680885 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H22KN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.09680885 28 4 0 4 0 0 0 0 2 4