68556525 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 53 53 17 8 8 8 8 8 8 8 8 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 1 1 1 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 30 31 34 34 35 35 36 37 38 38 38 39 39 39 40 40 41 41 41 42 43 44 45 42 43 36 21 62 21 22 23 24 33 28 33 32 38 32 40 81 29 33 46 15 16 47 48 17 49 50 18 51 52 19 53 54 20 55 56 21 57 58 59 60 61 25 32 63 26 27 30 31 64 65 66 30 67 31 68 29 34 35 69 70 36 71 37 72 37 73 39 74 75 76 77 78 42 43 44 45 46 44 45 79 80 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 3 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 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 22 6 32 25 63 2 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 7.606 4.1419 0 2.4098 3.2759 7.1279 5.1279 3.5443 9.6279 8.1279 5.874 3.5443 5.874 6.74 5.874 7.606 5.0079 8.472 4.1419 9.3381 3.2759 8.1279 6.6279 5.6279 8.6279 5.6279 7.1279 2.5981 2.5981 5.1279 6.6279 8.6279 4.1279 1.732 1.732 0.866 0.866 10.1279 11.1279 5.874 5.874 6.74 5.0079 6.74 5.0079 5.874 6.3414 7.1385 6.2725 5.4754 8.0045 7.2075 4.6094 5.4065 8.0735 8.8706 4.5404 3.7434 9.648 9.875 9.0281 1.8729 7.8179 9.1648 8.9379 8.091 5.3179 7.7479 4.5079 6.9379 1.732 1.732 0.3291 9.5453 10.2356 11.1279 11.7479 11.1279 7.2769 4.471 6.4109 4 4 14.1251 18.2441 16.7441 9.661 13.1251 13.9299 8.795 7.929 5 12.3204 0 17.7441 18.2441 18.2441 17.7441 17.7441 18.2441 18.2441 17.7441 9.661 10.5271 12.2591 10.5271 10.5271 11.3931 13.6251 12.6251 11.3931 12.2591 8.795 13.1251 14.1251 12.1251 13.6251 12.6251 7.929 7.929 4 2 3.5 3.5 2.5 2.5 1 17.2692 17.2692 18.7191 18.7191 18.7191 18.7191 17.2692 17.2692 17.2692 17.2692 18.7191 18.7191 17.7072 18.5541 18.7811 17.9341 10.198 10.2171 11.064 10.8371 9.9901 11.3931 11.3931 12.7961 14.7451 11.5051 12.3151 7.7169 7.3184 7.309 7.929 8.549 2.19 2.19 5.31 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 22 23 23 24 24 26 27 28 28 29 34 35 36 40 40 41 41 42 43 28 33 29 33 6 26 27 30 31 30 31 29 34 35 36 37 37 42 43 44 45 44 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000403000000000000000000000001600000003060C000000000005801F400001E02200800000C1EA39E2232CEB2081640B807A4F25C06A288202F6720089821F76ED81FA6B2C7B7BFAF7B28E4C4115EFD8FD8C8A08E21004001000010004200800200002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;4-hydroxy-3,5-diiodo-benzonitrile;octanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid ethyl ester;4-hydroxy-3,5-diiodobenzonitrile;octanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2<I>R</I>)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;4-hydroxy-3,5-diiodobenzonitrile;octanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;4-hydroxy-3,5-diiodobenzonitrile;octanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;ethyl (2R)-2-[4-[(6-chloranyl-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;octanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 caprylic acid;(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propionic acid ethyl ester;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16ClNO5.C8H16O2.C7H3I2NO/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18;1-2-3-4-5-6-7-8(9)10;8-5-1-4(3-10)2-6(9)7(5)11/h4-11H,3H2,1-2H3;2-7H2,1H3,(H,9,10);1-2,11H/t11-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HTNZJBGERFKKLZ-NVJADKKVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 876.01714 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H35ClI2N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 876.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC(=O)O.CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC(=O)O.CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 876.01714 46 1 1 0 0 0 0 0 3 -1