70447901 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 16 11 11 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 6 -1 9 -1 1 1 4 4 5 6 7 8 9 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 18 18 18 19 19 19 21 22 22 22 23 23 23 24 24 26 26 27 27 28 28 29 29 30 13 14 13 22 17 20 20 21 25 25 13 15 17 16 21 39 16 15 18 19 20 31 17 32 33 34 35 36 37 38 23 40 41 42 24 25 43 26 27 28 44 29 45 30 46 30 47 48 1 1 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 1 1 2 1 1 1 2 1 2 1 1 1 1 13 1 4 11 16 3 1 15 11 20 14 31 2 1 16 12 13 17 32 1 1 23 21 24 25 43 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 9.2365 4.7153 9.1854 8.2854 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 9.1514 4.8994 3.9329 5.1602 3.6721 3.2273 2.7056 2.2608 2 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 9.4614 9.6884 8.8414 4.4619 4.1096 3.389 2.544 1.8233 1.4008 0.3843 3.879 -3.879 1.0752 -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 1.5752 1.2397 0.9828 2.2051 0.0175 1.6914 -0.2394 1.4346 0.4692 -1.6722 -0.1573 -0.3386 0.5275 0.6646 -1.5141 -1.377 -0.5109 1.3865 1.0383 1.8852 2.1122 1.679 -0.4219 2.29 -0.8379 1.8739 0.3099 3 6 5 3 8 8 8 8 8 8 13 15 16 23 24 24 26 27 28 29 4 20 12 21 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 695 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3830400000000000000000000000580160000000300000000580000000010000001E04100000000D28C1D806320883C00408880221D218000200006000100888818800880A603EA8953195200026F601B8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;(2S,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-5-methoxy-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;(2S,6R)-6-[(2-carboxylato-1-oxo-2-phenylethyl)amino]-5-methoxy-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;(2<I>S</I>,6<I>R</I>)-6-[(2-carboxylato-2-phenylacetyl)amino]-5-methoxy-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;(2S,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-5-methoxy-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;(2S,6R)-5-methoxy-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;(2S,6R)-6-[(2-carboxylato-2-phenyl-acetyl)amino]-7-keto-5-methoxy-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/C18H20N2O7S.2Na/c1-17(2)12(16(25)26)20-14(22)11(18(20,27-3)28-17)19-13(21)10(15(23)24)9-7-5-4-6-8-9;;/h4-8,10-12H,1-3H3,(H,19,21)(H,23,24)(H,25,26);;/q;2*+1/p-2/t10?,11-,12+,18?;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYIYKQGZEXQJJF-YRLSOKKLSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.06301065 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N2Na2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(=O)C(C2(S1)OC)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@@H](N2C(=O)[C@H](C2(S1)OC)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 2021.05.07 164 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.06301065 30 4 2 2 0 0 0 0 3 -1