69036060 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 17 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 24 25 25 26 26 26 27 27 28 28 29 30 32 32 33 34 35 35 35 36 36 37 37 38 38 40 40 40 39 34 39 21 12 33 31 35 31 37 40 16 17 18 13 21 51 11 24 26 22 30 14 15 41 16 42 43 17 44 45 46 47 48 49 19 20 50 52 53 54 55 56 57 22 23 24 25 27 28 58 30 59 60 29 61 29 31 62 32 33 63 34 36 37 64 65 38 66 67 68 39 69 70 71 72 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 15.6178 14.231 9.5172 12.7725 5.4641 6.3301 2.866 12.0956 11.1636 9.8744 10.458 11.9056 11.4743 12.4528 10.8064 12.7634 11.1171 12.4062 13.3847 11.7384 10.1851 9.8744 8.9282 8.9282 8.0622 10.1851 8.0622 7.1962 7.1962 11.1636 6.3301 11.5719 12.5662 13.2367 4.5981 13.0304 3.732 13.8973 14.6393 2 10.8676 12.4733 13.0666 10.2595 10.4239 13.3103 13.146 11.0965 10.5033 12.5989 11.5777 13.5126 13.9914 13.2569 12.1999 11.3243 11.2769 8.0622 9.5713 10.1645 8.0622 6.6592 11.2628 4.9966 4.1996 12.4645 3.3335 4.1306 13.9632 1.69 1.4631 2.31 -5.2833 -4.1642 1.7392 -2.55 -0.2604 1.2396 0.2396 4.0526 1.2011 -1.5651 -0.7604 -2.0515 2.1516 2.3578 2.8959 3.3083 3.8464 5.0032 5.2094 5.7474 0.9949 0.0443 -0.2604 -1.2604 0.2396 -2.5156 -1.7604 -0.2604 -1.2604 -2.7219 0.2396 -3.6347 -3.5285 -4.2704 0.2396 -5.249 -0.2604 -5.7474 -5.077 -0.2604 2.0237 1.7382 2.2705 3.1879 2.408 3.0163 3.7962 4.4661 3.9338 5.5925 0.7396 4.6027 5.3372 5.816 6.1615 6.2089 5.3334 0.8596 -2.603 -3.1353 -2.3804 -1.5704 -4.1722 0.7145 0.7145 -5.5021 -0.7353 -0.7353 -6.364 0.2765 -0.5704 -0.7973 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 10 10 11 12 22 23 23 24 25 27 28 30 32 34 36 38 34 39 12 33 11 24 22 30 23 24 25 27 28 29 29 32 33 36 38 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 865 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800440000000000000000000000000162C480003C400000000000005801FE00001E061C0000000C2EE1DE2632CDF3D80408AF03A5F25E0093048027AF1078D8B9BE6EDA0966BAE1F7DB96B58866DE19EAE9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxyethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indazolecarboxylic acid 2-methoxyethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxyethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carboxylic acid 2-methoxyethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H32ClN5O5S/c1-17(2)33-10-8-19(9-11-33)30-27(35)26-21-14-18(28(36)38-13-12-37-3)4-5-22(21)34(31-26)16-20-15-23(39-32-20)24-6-7-25(29)40-24/h4-7,14-15,17,19H,8-13,16H2,1-3H3,(H,30,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MKYYTDKGUURLQD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.1812680 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H32ClN5O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 586.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)OCCOC)CC4=NOC(=C4)C5=CC=C(S5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)OCCOC)CC4=NOC(=C4)C5=CC=C(S5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 140 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.1812680 40 0 0 0 0 0 0 0 1 -1