69467602 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 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 3 2 3 3 4 4 5 5 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 22 22 23 24 25 25 26 27 27 27 28 28 28 29 29 31 32 33 33 34 31 14 39 15 40 20 49 19 21 24 50 30 32 55 17 27 28 30 53 54 14 15 17 35 19 20 16 36 18 22 37 21 38 19 24 23 23 25 29 30 26 26 31 32 41 42 43 44 45 46 47 48 33 34 34 51 52 1 1 1 1 1 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 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 13 14 17 15 35 2 1 14 3 13 19 20 1 1 15 4 16 13 36 2 1 16 15 18 22 37 1 1 17 11 13 21 38 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 4.7494 8.5194 4.0678 4.9338 2.8427 4.9338 1.4037 6.6822 1.4075 8.5194 3.1854 0.5357 4.0678 4.0678 4.9338 5.7998 3.1738 5.7998 4.9338 3.1738 2.2678 6.6938 2.2678 6.6938 7.5998 7.5998 2.3252 4.0572 6.6822 1.4037 8.531 8.531 9.4748 9.4748 4.0743 5.4708 6.5392 3.7149 3.6693 5.4708 2.009 1.7919 2.6414 3.7534 4.5976 4.3609 6.1417 7.2155 2.2334 7.2155 10.0105 10.0105 0 0.5333 9.0528 0 3.5586 7.1363 3.6363 7.6146 7.6363 4.6122 7.6709 7.6604 7.714 3.6017 6.1638 5.1363 6.1363 4.6363 5.1363 4.6016 6.1363 6.6363 6.671 5.1155 4.6016 6.1571 6.671 5.1155 6.1571 3.0917 3.1118 3.6017 6.6605 4.5586 6.714 5.0938 6.1788 4.2863 4.3263 5.5556 4.2989 7.6113 3.3263 3.625 2.7756 2.5584 2.5713 2.808 3.6522 3.298 3.2855 7.7293 7.9871 4.7818 6.4909 6.4759 5.5438 8.0302 5 6 6 6 6 8 8 8 8 8 8 13 14 15 16 17 25 25 26 31 32 33 35 3 4 37 11 26 31 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1040 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 00000371E07B3C00040008000000000000000000000000000000306081000000000000810000001E02100800000D7EE198263206834002008802A1521002820000202500088801CE0AC809373E8B933284700027E011099907FEEEF4AE8020012000190000C040065000320000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21ClN2O8.Ca/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);/t10-,14+,15+,17+,22+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AJVRGXGIUALTCH-OPMUMSDBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.0612342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H21CaClN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.[Ca] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@H]1[C@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)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 2021.05.07 516.0612342 34 5 5 0 0 0 0 0 2 -1