9886034 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 17 17 9 8 8 8 8 8 7 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 2 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 10 11 11 11 12 13 13 14 14 14 15 18 18 18 19 19 20 20 21 21 22 23 23 22 24 12 15 18 16 34 16 17 35 17 13 30 31 11 12 13 25 12 14 26 16 15 17 15 27 28 29 19 32 33 20 21 22 36 23 37 24 24 38 1 1 1 1 1 1 1 2 1 1 2 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 10 11 12 13 25 1 1 11 10 14 12 26 2 1 12 3 10 11 16 1 1 13 9 15 10 17 2 1 15 4 13 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 3 2 10.4054 6.5 11.4054 9.9054 7.3833 6.3652 8.3968 9.0388 9.0388 9.9054 8.0878 8.0878 7.5 10.4054 7.2788 6 5 4.5 4.5 3.5 3.5 3 9.3845 9.3845 7.5508 8.34 7.2185 9.0032 7.9819 5.8923 6.5826 11.7154 6.8817 4.81 4.81 3.19 0.3542 -1.3779 0.3542 -0.5118 -1.3779 -2.2439 1.8795 0.4782 1.2482 -0.0119 -1.0118 -0.5118 0.2972 -1.3209 -0.5118 -1.3779 0.885 -1.3779 -1.3779 -0.5118 -2.2439 -0.5118 -2.2439 -1.3779 0.7647 -1.7884 -1.6309 -1.8873 -1.0643 1.3771 1.709 -1.9885 -1.5899 -1.9148 2.2439 0.0251 -2.7808 -2.7808 5 5 6 6 5 8 8 8 8 8 8 10 11 12 13 15 19 19 20 21 22 23 25 26 3 9 4 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 2021.10.14 566 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 3 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 00000371C0723900060000000000000000001800000180000000306000000000000000010000001F02100800000D9EA19822300880400600880220D20800020000200500088A41800A880A263681B31883700025F00108A807BCFFFDDE8400002000000004480004C000102009A0000D080000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluoro-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>R</I>,6<I>R</I>)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,3R,5R,6R)-2-azanyl-3-[(3,4-dichlorophenyl)methoxy]-6-fluoranyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,3R,5R,6R)-2-amino-3-(3,4-dichlorobenzyl)oxy-6-fluoro-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LFAGGDAZZKUVKO-JAGWWQSPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.0233061 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14Cl2FNO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C2(C(=O)O)F)C(C1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.0233061 24 5 5 0 0 0 0 0 1 -1