23684326 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 19 16 8 8 8 8 8 8 7 7 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 7 -1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 24 25 25 26 26 27 7 11 12 15 18 39 18 19 22 22 11 13 15 14 19 37 14 28 13 16 17 18 29 15 30 31 32 33 34 35 36 20 21 22 38 23 24 25 40 26 41 27 42 27 43 44 7 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 11 2 9 14 28 1 1 13 9 18 12 29 2 1 14 10 11 15 30 1 1 20 19 21 22 38 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 4.7153 9.2365 6.5715 8.8764 10.5236 5.3442 4.4545 6.1266 8.2854 6.5715 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 3.9329 5.1602 3.6721 3.2273 2.7056 2.2608 2 8.1542 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 4.4619 9.0679 4.1096 3.389 2.544 1.8233 1.4008 3.6983 0.2036 -1.8182 -3.1087 -2.5734 -0.615 2.7329 2.2812 -1.1054 0.6073 -0.1054 -0.6054 -1.4145 -0.1013 -1.1096 -0.0177 -1.1932 -2.3655 0.3504 1.059 0.8021 2.0244 -0.1632 1.5107 -0.4201 1.2539 0.2885 0.7344 -1.8529 -0.338 -0.5193 0.3468 0.4839 -1.6948 -1.5577 -0.6916 1.2058 1.4983 -3.6983 -0.6026 2.1092 -1.0186 1.6932 0.1292 6 6 5 3 8 8 8 8 8 8 11 13 14 20 21 21 23 24 25 26 28 18 10 19 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 651 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800404000000000000000000000580160000000300000000580000000010000001E04100800000D28C5D804B20883C00208880221D218000200006000100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenyl-propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3-[[(2<I>S</I>,5<I>R</I>,6<I>R</I>)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxidanylidene-2-phenyl-propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;3-[[(2S,5R,6R)-2-carboxy-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-keto-2-phenyl-propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18N2O6S.K/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);/q;+1/p-1/t9?,10-,11+,14-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DNAXYSPCMDEAQB-GJUCOGTPSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.04443892 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17KN2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)O)C.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)O)C.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 152 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.04443892 27 4 3 1 0 0 0 0 2 -1