70680601 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 17 16 9 8 8 8 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 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 8 9 9 10 10 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 33 34 35 36 37 38 38 39 40 40 41 41 41 42 42 43 44 44 46 47 47 48 48 49 49 50 29 44 46 35 19 60 20 61 21 62 22 63 23 25 24 26 32 41 39 45 80 45 51 82 51 33 39 69 37 43 46 50 20 21 52 22 53 23 54 24 55 56 57 58 59 28 29 27 30 31 64 32 65 34 35 66 36 37 33 34 67 36 68 38 40 70 44 42 71 72 73 74 43 45 75 76 77 47 48 78 49 79 50 51 81 1 1 1 1 1 1 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 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 19 4 20 21 52 1 1 20 5 19 22 53 1 1 21 6 19 23 54 1 1 22 7 20 24 55 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 12.3923 12.3923 8.9282 8.0622 9.7942 10.6603 7.1962 10.6603 7.1962 8.9282 12.3923 2.866 2 13.2583 11.5263 10.6603 5.4641 11.5263 8.9282 8.9282 9.7942 8.0622 9.7942 8.0622 10.6603 7.1962 6.3301 9.7942 11.5263 8.0622 6.3301 9.7942 10.6603 11.5263 8.0622 7.1962 5.4641 4.5981 11.5263 3.732 8.0622 3.732 4.5981 11.5263 2.866 12.3923 13.2583 13.2583 12.3923 11.5263 12.3923 8.9282 9.4651 9.7942 8.0622 9.5822 9.1836 8.2742 8.6728 7.5252 9.7942 10.6603 6.6592 5.7932 9.2573 8.5991 12.0632 7.1962 10.1233 4.5981 3.1951 7.7522 7.5252 8.3722 4.5981 11.3142 10.9157 13.7953 13.7953 2.3291 10.9893 13.2583 0.845 5.845 -8.155 -1.655 -3.655 -2.155 -3.155 -0.155 -5.155 2.845 3.845 -10.655 -9.155 10.345 10.345 3.845 -9.155 7.345 -2.155 -3.155 -1.655 -3.655 -0.655 -4.655 0.845 -6.155 -6.655 1.345 1.345 -6.655 -7.655 2.345 2.845 2.345 -7.655 -8.155 -8.155 -7.655 4.345 -8.155 2.345 -9.155 -9.655 5.345 -9.655 6.845 7.345 8.345 8.845 8.345 9.845 -1.535 -2.845 -2.275 -3.035 -0.0724 -0.7627 -5.2376 -4.5473 -1.965 -4.275 -2.775 -3.465 -6.345 1.035 -6.345 2.655 -8.775 4.155 -7.035 -7.845 2.8819 2.035 1.8081 -10.275 5.9276 5.2373 7.035 8.655 -10.965 8.655 10.965 8 8 8 8 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 20 21 22 25 25 26 26 27 28 29 30 31 32 33 35 37 38 40 42 46 47 48 49 37 43 46 50 4 5 6 7 28 29 27 30 31 32 34 35 36 33 34 36 38 40 42 43 47 48 49 50 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07F3D004400000000000000000000000000000000003C788100000000000001F400001F06100800000C1EE5DE2EBECF92C81608A80335F75C0082D820752F7008D8393F6FD80F37FBE5B79B8779A8E7D415FBF9C7F8F9FF9E006001080200180000C0021004003000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)sulfanyl]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexoxy]-5-fluoro-phenyl]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridinyl)thio]-1-oxoethyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorophenyl]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-6-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorophenyl]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[(2R,3R,4R,5R)-6-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorophenyl]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[(2R,3R,4R,5R)-6-[4-[2-(5-carboxypyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-5-methoxy-phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexoxy]-5-fluoranyl-phenyl]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)thio]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexoxy]-5-fluoro-phenyl]nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HTDBANWISVPXTR-KWINWIPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.1301005 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H31ClFN3O12S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.1 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)OCC(C(C(C(COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F)O)O)O)O 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)OC[C@H]([C@H]([C@@H]([C@@H](COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 263 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.1301005 51 4 4 0 0 0 0 0 1 -1