442530 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 17 8 8 8 8 8 8 7 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 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 14 15 17 17 17 18 18 18 19 20 20 20 22 22 24 24 25 25 26 26 27 27 28 15 10 16 13 40 16 21 23 46 23 18 21 39 10 11 29 30 17 31 12 15 13 16 14 19 21 19 33 34 35 20 23 32 36 22 37 38 24 25 26 41 27 42 28 43 28 44 45 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 2 9 17 31 1 1 18 8 20 23 32 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 8.9282 11.5942 8.9282 10.6766 7.1962 4.5981 6.3301 6.3301 10.6882 11.5942 9.7942 9.7942 8.9282 8.0622 8.9282 10.6882 12.4583 5.4641 8.0622 4.5981 7.1962 3.732 5.4641 3.732 2.866 2.866 2 2 11.0818 10.2836 12.1318 5.4641 12.7704 12.9941 12.1463 7.5252 4.9966 4.1996 6.3301 8.3913 4.269 2.866 2.866 1.4631 1.4631 4.5981 2.56 0.0392 -1.44 -1.4746 -1.44 -1.94 -1.94 0.06 1.5947 1.0808 1.06 0.06 -0.44 0.06 1.56 -0.4747 1.5842 -0.44 1.06 0.06 -0.44 -0.44 -1.44 -1.44 0.06 -1.94 -0.44 -1.44 2.0737 2.0644 0.7719 0.18 1.0484 1.8962 2.1199 1.37 0.5349 0.5349 0.68 -1.75 -1.75 0.68 -2.56 -0.13 -1.75 -2.56 5 8 8 8 8 8 8 6 8 8 8 8 8 8 10 11 11 12 13 14 15 18 22 22 24 25 26 27 17 12 15 13 14 19 19 8 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 608 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07A3800040000000000000000000000000000000000346080000000000000914000001E02100800000C3EE19826320E82C00600880221D218008200002425000888818C0EC80A273683B73B86714867F61198B98798FFFECEC0200320001900008040064000320000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(3<I>R</I>)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(3R)-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(3R)-5-chloro-8-hydroxy-1-keto-3-methyl-isochroman-7-carbonyl]amino]-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RWQKHEORZBHNRI-BMIGLBTASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.0822650 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18ClNO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.0822650 28 2 2 0 0 0 0 0 1 -1