70482635 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 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 1 1 1 2 3 3 4 5 6 6 7 8 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 27 27 29 29 30 30 31 31 32 32 33 33 34 11 12 15 18 46 18 19 22 27 22 28 53 11 13 15 14 19 44 14 35 13 16 17 18 36 15 37 38 39 40 41 42 43 20 21 22 45 23 24 25 47 26 48 28 49 28 50 29 51 52 30 31 32 54 33 55 34 56 34 57 58 1 1 2 1 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 11 1 9 14 35 1 1 13 9 18 12 36 2 1 14 10 11 15 37 3 1 20 19 21 22 45 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 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 10.4719 5.5136 4.7929 3.9479 3.2273 6.6806 6.4759 2 4.2855 6.2736 3.1423 5.1305 3.5648 -0.9877 -3.0094 -4.2999 -3.7647 -1.8062 1.5417 1.09 -1.1596 -2.2967 -0.584 -1.2967 -1.7967 -2.6057 -1.2926 -2.3008 -1.2089 -2.3845 -3.5568 -0.8408 -0.1323 -0.3891 0.8331 -1.3545 0.3194 -1.6113 0.0626 2.5071 -0.9028 3.2156 2.9588 4.181 3.6674 4.8896 4.6327 -0.4569 -3.0441 -1.5292 -1.7105 -0.8445 -0.7073 -2.8861 -2.7489 -1.8829 0.0145 -0.7308 -4.8896 -1.7938 0.918 -2.2099 0.5019 2.2439 3.0142 -0.7203 2.3602 4.3402 3.5081 5.4881 5.072 6 6 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 13 14 20 21 21 23 24 25 26 29 29 30 31 32 33 35 18 10 22 23 24 25 26 28 28 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 820 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 3 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 00000371E07B3800400000000000000000000000580160000000306000000580000000014000001E04100800000D2CE5D806B20E83C00608880221D218000200006020100888818E08880A663EAAB53B96700026F611B8B80798C8F08EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[[3-benzyloxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[[2-(4-hydroxyphenyl)-1,3-dioxo-3-phenylmethoxypropyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,5<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-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[[2-(4-hydroxyphenyl)-3-oxo-3-phenylmethoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[[2-(4-hydroxyphenyl)-3-oxidanylidene-3-phenylmethoxy-propanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-[[3-benzoxy-2-(4-hydroxyphenyl)-3-keto-propanoyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N2O7S/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)/t16?,17?,18-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DDIGGWTXGOZKCO-JWYNLTDQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.13042228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.5 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)C(=O)OCC4=CC=CC=C4)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.13042228 34 4 2 2 0 0 0 0 1 -1