71562207 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 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 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 11 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 27 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 46 46 47 25 37 42 34 19 20 27 29 23 40 24 35 43 75 43 48 76 48 18 24 55 21 35 60 31 41 42 47 18 19 49 50 51 52 53 54 22 25 23 26 23 56 27 26 57 58 59 30 31 32 30 33 61 36 34 62 34 63 37 38 64 65 66 39 67 41 43 68 69 70 71 44 45 72 46 73 47 48 74 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 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 1 2 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 8.9282 8.9282 2 7.1962 3.732 5.4641 3.732 8.9282 8.0622 8.9282 9.7942 8.0622 5.4641 7.1962 6.3301 8.0622 6.3301 5.4641 6.3301 7.1962 7.1962 6.3301 6.3301 4.5981 8.0622 8.0622 4.5981 4.5981 3.732 4.5981 5.4641 3.732 2.866 2.866 8.0622 5.4641 8.0622 6.3301 7.1962 4.5981 7.1962 8.9282 8.0622 9.7942 9.7942 8.9282 8.0622 8.9282 6.5422 6.9407 5.252 4.8535 6.1181 5.7196 6.001 5.7932 8.5991 4.8101 5.2087 6.6592 5.135 3.732 2.3291 4.9272 7.8501 7.4516 6.3301 4.2881 4.0611 4.9081 7.7331 10.3312 10.3312 7.5252 8.5991 9.7942 0.845 5.845 -8.155 -0.155 -5.155 2.845 -3.155 3.845 -10.655 -9.155 10.345 10.345 -3.155 3.845 -7.655 7.345 -1.655 -2.155 -0.655 0.845 2.845 1.345 2.345 -3.655 1.345 2.345 -4.655 -7.655 -6.155 -6.655 -8.155 -8.155 -6.655 -7.655 4.345 -9.155 5.345 -9.655 -9.155 2.345 -8.155 6.845 -9.655 7.345 8.345 8.845 8.345 9.845 -2.2376 -1.5473 -1.5724 -2.2627 -0.0724 -0.7627 -3.465 1.035 2.655 -5.2376 -4.5473 4.155 -6.345 -8.775 -6.345 -9.465 5.9276 5.2373 -10.275 2.8819 2.035 1.8081 -7.845 7.035 8.655 8.655 -10.965 10.965 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 46 31 41 42 47 22 25 23 26 23 26 30 32 30 33 36 34 34 38 39 41 44 45 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 1080 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07FBD004400000000000000000000000000000000003C788100000000000001F400001F06100800000C0EE5DE2EBECF92C81608A80335F75C0282D820752F7008D8B97F6FD80E27FBE5B79F8779A8E7D615F8F9C7B8F9FF9E006001080200180000C0021004003000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[2-[3-[4-[[2-[(5-carboxy-2-pyridyl)sulfanyl]acetyl]amino]-2-chloro-5-methoxy-phenoxy]propylamino]-2-oxo-ethoxy]-5-fluoro-phenyl]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[2-[3-[4-[[2-[(5-carboxy-2-pyridinyl)thio]-1-oxoethyl]amino]-2-chloro-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[2-[3-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]amino]-2-chloro-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[2-[3-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]amino]-2-chloro-5-methoxyphenoxy]propylamino]-2-oxoethoxy]-5-fluorophenyl]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[2-[3-[4-[2-(5-carboxypyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-5-methoxy-phenoxy]propylamino]-2-oxidanylidene-ethoxy]-5-fluoranyl-phenyl]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[2-[3-[4-[[2-[(5-carboxy-2-pyridyl)thio]acetyl]amino]-2-chloro-5-methoxy-phenoxy]propylamino]-2-keto-ethoxy]-5-fluoro-phenyl]nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C32H28ClFN4O9S/c1-45-27-13-26(23(33)12-25(27)38-29(40)17-48-30-6-4-19(15-37-30)32(43)44)46-8-2-7-35-28(39)16-47-22-10-20(9-21(34)11-22)24-5-3-18(14-36-24)31(41)42/h3-6,9-15H,2,7-8,16-17H2,1H3,(H,35,39)(H,38,40)(H,41,42)(H,43,44) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XXBJIIDGACBXLZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.1249555 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H28ClFN4O9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 699.1 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)O)Cl)OCCCNC(=O)COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)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)O)Cl)OCCCNC(=O)COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 212 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.1249555 48 0 0 0 0 0 0 0 1 -1