68869142 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 20 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 24 25 26 27 27 27 28 29 29 29 30 30 30 31 33 33 34 28 16 43 18 44 20 21 51 24 52 23 31 57 32 17 29 30 32 55 56 15 16 17 35 15 18 19 36 37 38 20 21 23 39 22 27 20 24 25 26 28 25 26 32 31 40 41 42 33 45 46 47 48 49 50 34 34 53 54 1 1 1 1 1 2 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 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 13 15 17 16 35 2 1 14 15 19 18 36 2 1 16 3 13 20 21 1 1 17 11 13 23 39 1 1 18 4 14 22 27 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 47 48 49 50 51 52 53 54 55 56 57 4.7494 8.5194 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 3.1854 0.5357 4.0678 5.7998 4.9338 4.0678 3.1738 6.6938 5.7998 4.9338 3.1738 7.5998 2.2678 6.6938 2.2678 7.5998 6.1838 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 4.0743 5.7933 4.5353 5.3323 3.7149 5.6505 5.8676 6.7171 3.6693 6.8675 2.009 1.7919 2.6414 3.7534 4.5976 4.3609 2.2334 7.2155 10.0105 10.0105 0 0.5333 9.0528 0 3.5586 7.1363 3.7299 7.6363 7.6146 7.6709 4.6122 7.714 7.6604 3.6017 6.1638 5.1363 5.1363 4.6363 6.1363 4.6016 4.6016 6.1363 6.6363 6.671 5.1155 5.1155 6.671 6.1571 6.1571 3.7415 4.5586 3.0917 3.1118 6.714 6.6605 5.0938 6.1788 4.2863 4.2863 4.1614 4.1614 4.2989 4.0576 3.2082 3.4253 7.6113 3.1966 3.625 2.7756 2.5584 2.5713 2.808 3.6522 7.7293 7.9871 4.7818 6.4909 6.4759 5.5438 8.0302 6 6 6 6 5 8 8 8 8 8 8 13 14 16 17 18 22 22 26 28 31 33 35 36 3 11 4 26 28 31 33 34 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00040008000000000000000000000000000000306081000000000000810000001E02100800000D6EC198243206834002008802A1521002820000202500088801CE0AC809273E8B923284700027E011099907FEFEF7AE8020012000190000C040064000320000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23ClN2O8.Ca/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);/t7-,8-,15-,21-,22-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GGCNEZXUQUSMBG-MRFRVZCGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.0768842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H23CaClN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.[Ca] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.0768842 34 5 5 0 0 0 0 0 2 -1