70561350 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 16 11 11 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 2 1 3 1 5 -1 8 -1 1 1 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 21 22 22 24 24 25 25 26 26 27 27 28 12 13 16 19 19 20 23 23 12 14 16 15 20 38 15 29 14 17 18 19 30 16 31 32 33 34 35 36 37 21 22 23 39 24 25 26 40 27 41 28 42 28 43 44 1 1 2 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 12 1 15 10 29 2 1 14 10 13 19 30 3 1 15 11 12 16 31 3 1 21 20 22 23 39 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 9.2365 4.7153 9.1854 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 4.1096 3.389 2.544 1.8233 1.4008 0.3843 3.879 -3.879 -1.6374 -2.928 -2.3927 -0.4343 2.9136 2.4619 -0.9247 0.788 0.0753 -0.4247 -1.2338 0.0794 -0.9289 0.163 -1.0125 -2.1848 0.5311 1.2397 0.9828 2.2051 0.0175 1.6914 -0.2394 1.4346 0.4692 0.9151 -1.6722 -0.1573 -0.3386 0.5275 0.6646 -1.5141 -1.377 -0.5109 1.3865 1.679 -0.4219 2.29 -0.8379 1.8739 0.3099 5 3 3 3 8 8 8 8 8 8 12 14 15 21 22 22 24 25 26 27 29 19 11 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3830400000000000000000000000580160000000300000000580000000010000001E04100000000D28C5D804B20883C00008880221D218000200006000100888818800880A603EA8953194200026F601B8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(5S)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-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 2021.05.07 disodium;(5S)-6-[(2-carboxylato-1-oxo-2-phenylethyl)amino]-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 2021.05.07 disodium;(5<I>S</I>)-6-[(2-carboxylato-2-phenylacetyl)amino]-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 2021.05.07 disodium;(5S)-6-[(2-carboxylato-2-phenylacetyl)amino]-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 2021.05.07 disodium;(5S)-3,3-dimethyl-6-[(3-oxidanidyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(5S)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18N2O6S.2Na/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;2*+1/p-2/t9?,10?,11?,14-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTYJTGSCYUUYAL-XHYYNDITSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.05244597 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2Na2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2[C@@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.05244597 28 4 1 3 0 0 0 0 3 -1