70482636 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 51 52 53 54 55 56 57 58 16 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 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 2 1 4 -1 1 1 2 3 4 5 6 7 7 8 9 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 28 28 30 30 31 31 32 32 33 33 34 34 35 12 13 4 16 19 19 20 23 28 23 29 53 12 14 16 15 20 45 15 36 14 17 18 19 37 16 38 39 40 41 42 43 44 21 22 23 46 24 25 26 47 27 48 29 49 29 50 30 51 52 31 32 33 54 34 55 35 56 35 57 58 1 1 7 2 1 2 2 1 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 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 10 15 36 1 1 14 10 19 13 37 2 1 15 11 12 16 38 1 1 21 20 22 23 46 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 51 52 53 54 55 56 57 58 10.6404 10.5893 7.9754 10.2803 11.9276 6.7482 5.8585 7.5306 2.4375 9.6894 7.9754 9.6894 11.2282 10.6404 8.6811 8.6811 12.0372 12.0372 10.9494 7.009 6.3033 5.3369 6.5641 5.0761 4.6312 4.1096 3.6648 6.1193 3.404 5.4136 4.4472 5.6744 3.7415 4.9688 4.0023 9.5581 10.202 8.108 12.4017 12.5388 11.6728 11.6728 12.5388 12.4017 8.1371 6.1416 5.5136 4.7929 3.9479 3.2273 6.6806 6.4759 2 4.2855 6.2736 3.1423 5.1305 3.5648 -0.807 -5.0703 -2.8287 -4.1192 -3.584 -1.6255 1.7224 1.2706 -0.9789 -2.116 -0.4033 -1.116 -1.616 -2.425 -1.1119 -2.1202 -1.0282 -2.2038 -3.3761 -0.6601 0.0484 -0.2084 1.0138 -1.1738 0.5002 -1.4306 0.2433 2.6878 -0.7221 3.3963 3.1395 4.3617 3.848 5.0703 4.8134 -0.2762 -2.8634 -1.3485 -1.5298 -0.6638 -0.5266 -2.7054 -2.5682 -1.7022 0.1952 -0.5501 -1.6131 1.0987 -2.0292 0.6826 2.4246 3.1949 -0.5396 2.541 4.521 3.6888 5.6688 5.2528 6 6 5 3 8 8 8 8 8 8 8 8 8 8 8 8 12 14 15 21 22 22 24 25 26 27 30 30 31 32 33 34 36 19 11 23 24 25 26 27 29 29 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 827 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3820400000000000000000000000580160000000306000000580000000014000001E04100800000D2CE5D806B20E83C00608880221D218000200006020100888818E08880A663EAAB53B96700026F611B8B80798C8F08EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,5R,6R)-6-[[3-benzyloxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]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 sodium;(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-1,3-dioxo-3-phenylmethoxypropyl]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 sodium;(2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[2-(4-hydroxyphenyl)-3-oxo-3-phenylmethoxypropanoyl]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 sodium;(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-3-oxo-3-phenylmethoxypropanoyl]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 sodium;(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-3-oxidanylidene-3-phenylmethoxy-propanoyl]amino]-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 2021.05.07 sodium;(2S,5R,6R)-6-[[3-benzoxy-2-(4-hydroxyphenyl)-3-keto-propanoyl]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/C24H24N2O7S.Na/c1-24(2)18(22(30)31)26-20(29)17(21(26)34-24)25-19(28)16(14-8-10-15(27)11-9-14)23(32)33-12-13-6-4-3-5-7-13;/h3-11,16-18,21,27H,12H2,1-2H3,(H,25,28)(H,30,31);/q;+1/p-1/t16?,17-,18+,21-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PTTKYDDCZRUWJD-OZAKWNFJSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.11236653 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23N2NaO7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.5 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=C(C=C3)O)C(=O)OCC4=CC=CC=C4)C(=O)[O-])C.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)C(=O)OCC4=CC=CC=C4)C(=O)[O-])C.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 161 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.11236653 35 4 3 1 0 0 0 0 2 -1