71562778 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 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 2 2 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 26 27 28 28 28 29 29 30 31 32 32 33 33 35 36 36 37 37 38 38 39 39 40 40 40 41 42 44 44 45 45 45 46 47 49 49 49 50 50 50 51 51 51 25 37 42 34 19 20 26 29 23 40 24 35 43 50 48 49 43 48 18 24 58 21 35 63 31 41 42 47 18 19 52 53 54 55 56 57 22 25 23 27 23 59 26 27 60 61 62 30 31 32 30 33 64 36 34 65 34 66 37 38 67 68 69 39 70 41 43 71 72 73 74 44 46 75 46 47 48 76 77 51 78 79 80 81 82 83 84 85 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 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 12.3923 12.3923 8.9282 10.6603 7.1962 8.9282 7.1962 12.3923 2.866 13.2583 2 11.5263 8.9282 10.6603 5.4641 11.5263 9.7942 8.9282 9.7942 10.6603 10.6603 9.7942 9.7942 8.0622 11.5263 8.0622 11.5263 6.3301 7.1962 6.3301 5.4641 7.1962 8.0622 8.0622 11.5263 4.5981 11.5263 3.732 3.732 8.0622 4.5981 12.3923 2.866 13.2583 12.3923 13.2583 11.5263 12.3923 13.2583 2 14.1244 10.0063 10.4048 8.7162 8.3176 9.5822 9.1836 9.4651 9.2573 8.2742 8.6728 12.0632 10.1233 5.7932 7.1962 8.5991 4.5981 11.3142 10.9157 3.1951 7.7522 7.5252 8.3722 4.5981 13.7953 13.7953 10.9893 13.0463 12.6477 1.69 1.4631 2.31 14.4344 14.6613 13.8144 0.5 5.5 -8.5 -0.5 -5.5 2.5 -3.5 3.5 -11 10 -9.5 10 -3.5 3.5 -9.5 7 -2 -2.5 -1 0.5 2.5 1 2 -4 1 -5 2 -8 -6.5 -7 -8.5 -8.5 -7 -8 4 -8 5 -8.5 -9.5 2 -10 6.5 -10 7 8.5 8 8 9.5 11 -11.5 11.5 -2.5826 -1.8923 -1.9174 -2.6077 -0.4174 -1.1077 -3.81 0.69 -5.5826 -4.8923 2.31 3.81 -6.69 -9.12 -6.69 -7.38 5.5826 4.8923 -8.19 2.5369 1.69 1.4631 -10.62 6.69 8.31 8.31 11.5826 10.8923 -10.9631 -11.81 -12.0369 10.9631 11.81 12.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 20 20 21 21 22 25 28 28 29 29 31 32 33 36 38 39 42 44 45 45 31 41 42 47 22 25 23 27 23 27 30 32 30 33 36 34 34 38 39 41 44 46 46 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1130 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FBD004400000000000000000000000000000000003C788100000000000001F400001F06100000000C0EE5DE2EBECF92C81408A80335F75C0282D820752F7008D8B97F6FD80E27FBE5B79F8739A8E7D615F8E9C7B8F9FF9E006001080200180000C0021004003000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[3-[2-[3-[2-chloro-4-[[2-[(5-ethoxycarbonyl-2-pyridyl)sulfanyl]acetyl]amino]-5-methoxy-phenoxy]propylamino]-2-oxo-ethoxy]-5-fluoro-phenyl]pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[2-[3-[2-chloro-4-[[2-[(5-ethoxycarbonyl-2-pyridinyl)thio]-1-oxoethyl]amino]-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]-3-pyridinecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[3-[2-[3-[2-chloro-4-[[2-(5-ethoxycarbonylpyridin-2-yl)sulfanylacetyl]amino]-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]pyridine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[3-[2-[3-[2-chloro-4-[[2-(5-ethoxycarbonylpyridin-2-yl)sulfanylacetyl]amino]-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]pyridine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-[3-[2-[3-[2-chloranyl-4-[2-(5-ethoxycarbonylpyridin-2-yl)sulfanylethanoylamino]-5-methoxy-phenoxy]propylamino]-2-oxidanylidene-ethoxy]-5-fluoranyl-phenyl]pyridine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[2-[3-[4-[[2-[(5-carbethoxy-2-pyridyl)thio]acetyl]amino]-2-chloro-5-methoxy-phenoxy]propylamino]-2-keto-ethoxy]-5-fluoro-phenyl]nicotinic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C35H34ClFN4O9S/c1-4-48-35(45)22-7-9-33(40-18-22)51-20-32(43)41-28-15-26(36)29(16-30(28)46-2)49-11-5-10-38-31(42)19-50-25-13-23(12-24(37)14-25)27-8-6-21(17-39-27)34(44)47-3/h6-9,12-18H,4-5,10-11,19-20H2,1-3H3,(H,38,42)(H,41,43) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DNVCZZLHLYWPPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 740.1719057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C35H34ClFN4O9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 741.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CN=C(C=C1)SCC(=O)NC2=CC(=C(C=C2OC)OCCCNC(=O)COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CN=C(C=C1)SCC(=O)NC2=CC(=C(C=C2OC)OCCCNC(=O)COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 190 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 740.1719057 51 0 0 0 0 0 0 0 1 -1