71562528 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 73 74 75 76 77 78 79 80 81 82 83 84 85 17 16 9 8 8 8 8 8 8 8 8 8 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 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 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 16 16 17 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 29 30 31 31 32 32 33 35 35 36 37 37 38 38 39 39 40 41 41 41 43 44 44 45 45 45 46 47 48 48 48 50 50 50 29 39 43 34 18 19 20 22 21 23 28 41 36 42 48 42 49 50 49 25 36 68 33 40 43 47 18 20 51 52 19 21 53 54 55 56 57 58 59 60 61 62 26 29 27 31 27 32 33 28 30 28 63 64 30 65 34 66 34 67 35 37 69 39 38 70 40 42 71 72 73 74 75 76 44 46 77 46 47 49 78 79 80 81 82 83 84 85 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 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 73 74 75 76 77 78 79 80 81 82 83 84 85 10.6603 10.6603 2 7.1962 8.9282 5.4641 7.1962 10.6603 2.866 4.5981 11.5263 9.7942 8.9282 4.5981 9.7942 8.0622 6.3301 7.1962 6.3301 8.0622 5.4641 8.9282 4.5981 3.732 8.9282 8.0622 4.5981 8.0622 9.7942 9.7942 3.732 2.866 3.732 2.866 2.866 9.7942 2.866 3.732 9.7942 4.5981 6.3301 3.732 10.6603 11.5263 10.6603 11.5263 9.7942 2.866 10.6603 11.5263 8.2742 8.6728 6.5422 6.9407 6.9841 6.5856 6.1181 5.7196 7.8501 7.4516 5.252 4.8535 7.5252 5.135 10.3312 3.732 2.3291 8.3913 2.3291 2.3291 9.5822 9.1836 5.135 6.0201 5.7932 6.6401 12.0632 12.0632 9.2573 2.246 2.866 3.486 12.1463 11.5263 10.9063 2 7 -5 -2 1 -5 4 5 -11.5 -11.5 11.5 11.5 5 -8.5 8.5 -0.5 -3.5 -1 -2.5 0.5 -4 2 -5.5 -7 4 2.5 -6.5 3.5 2.5 3.5 -5 -6.5 -8 -5.5 -8.5 5.5 -9.5 -10 6.5 -9.5 3.5 -11 8 8.5 10 9.5 9.5 -12.5 11 12.5 -1.0826 -0.3923 -4.0826 -3.3923 -0.4174 -1.1077 -1.9174 -2.6077 1.0826 0.3923 -3.4174 -4.1077 2.19 -6.81 3.81 -4.38 -6.81 5.31 -8.19 -9.81 7.0826 6.3923 -9.81 4.0369 3.19 2.9631 8.19 9.81 9.81 -12.5 -13.12 -12.5 12.5 13.12 12.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 22 22 23 23 24 24 25 25 26 29 31 32 33 35 37 38 43 44 45 45 33 40 43 47 26 29 27 31 27 32 28 30 28 30 34 34 35 37 38 40 44 46 46 47 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3D004400000000000000000000000000000000003C788100000000000001F400001F06100000000C0EE5DE2EBECF92C81408A80335F75C0082D820752F7008D8393F6FD80E27FBE5B79B8739A8E7D415F8E9C7B8F9FF9E006001080200180000C0021004003000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[3-[3-[3-[2-chloro-5-methoxy-4-[[2-[(5-methoxycarbonyl-2-pyridyl)sulfanyl]acetyl]amino]phenoxy]propoxy]propoxy]-5-fluoro-phenyl]pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[3-[3-[2-chloro-5-methoxy-4-[[2-[(5-methoxycarbonyl-2-pyridinyl)thio]-1-oxoethyl]amino]phenoxy]propoxy]propoxy]-5-fluorophenyl]-3-pyridinecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[3-[3-[3-[2-chloro-5-methoxy-4-[[2-(5-methoxycarbonylpyridin-2-yl)sulfanylacetyl]amino]phenoxy]propoxy]propoxy]-5-fluorophenyl]pyridine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[3-[3-[3-[2-chloro-5-methoxy-4-[[2-(5-methoxycarbonylpyridin-2-yl)sulfanylacetyl]amino]phenoxy]propoxy]propoxy]-5-fluorophenyl]pyridine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[3-[3-[3-[2-chloranyl-5-methoxy-4-[2-(5-methoxycarbonylpyridin-2-yl)sulfanylethanoylamino]phenoxy]propoxy]propoxy]-5-fluoranyl-phenyl]pyridine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[3-[3-[4-[[2-[(5-carbomethoxy-2-pyridyl)thio]acetyl]amino]-2-chloro-5-methoxy-phenoxy]propoxy]propoxy]-5-fluoro-phenyl]nicotinic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C35H35ClFN3O9S/c1-44-31-18-30(27(36)17-29(31)40-32(41)21-50-33-9-7-23(20-39-33)35(43)46-3)49-13-5-11-47-10-4-12-48-26-15-24(14-25(37)16-26)28-8-6-22(19-38-28)34(42)45-2/h6-9,14-20H,4-5,10-13,21H2,1-3H3,(H,40,41) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NPUPJDIACASKHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 727.1766567 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C35H35ClFN3O9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 728.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)OC)Cl)OCCCOCCCOC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)OC)Cl)OCCCOCCCOC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 170 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 727.1766567 50 0 0 0 0 0 0 0 1 -1