6087 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 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 1 1 1 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 10 11 14 17 37 17 18 20 25 21 26 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 22 23 24 38 24 39 40 41 42 43 44 45 46 1 1 2 1 1 2 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 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 10 1 8 13 27 1 1 12 8 17 11 28 2 1 13 9 10 14 29 1 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 8.5308 5.8658 8.1707 9.818 4.6386 5.421 2.9665 7.5798 5.8658 7.5798 9.1186 8.5308 6.5715 6.5715 9.9276 9.9276 8.8398 4.8994 4.1937 4.4545 3.2273 3.7489 2.5216 2.7824 5.6818 2 7.4485 8.0924 6.8105 10.292 10.4292 9.5632 9.5632 10.4292 10.292 6.0275 8.3623 3.9106 1.9224 2.3449 6.2803 5.8435 5.0832 1.8408 1.4008 2.1592 0.4294 -1.5923 -2.8828 -2.3476 -0.3891 2.5071 0.0626 -0.8796 0.8331 0.1204 -0.3796 -1.1886 0.1246 -0.8837 0.2082 -0.9674 -2.1397 0.5763 1.2848 2.2502 1.028 2.9588 1.7366 2.702 3.4725 -0.1942 0.9602 -1.627 0.6966 -0.2934 0.5726 0.7098 -1.469 -1.3318 -0.4658 1.4317 -3.4725 3.5573 1.5773 3.1413 3.3108 4.071 3.6342 0.405 -0.3535 -0.7934 6 6 5 8 8 8 8 8 8 10 12 13 19 19 20 21 22 23 27 17 9 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 600 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 00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000C2CC5D806B20E83C00608880221D218008208006420100888818E0CC80E673EA4B53B94716867F615B8A90798E82C8E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)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 2021.10.14 (2S,5R,6R)-6-[[(2,6-dimethoxyphenyl)-oxomethyl]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 2021.10.14 (2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2,6-dimethoxybenzoyl)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 2021.10.14 (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)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 2021.10.14 (2S,5R,6R)-6-[(2,6-dimethoxyphenyl)carbonylamino]-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 2021.10.14 (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)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 2021.10.14 InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RJQXTJLFIWVMTO-TYNCELHUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.10420754 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H20N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C 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)C3=C(C=CC=C3OC)OC)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.10420754 26 3 3 0 0 0 0 0 1 -1