PC-Compounds ::= { { id { id cid 68556525 }, atoms { aid { 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 }, element { i, i, cl, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 22, above 6, top 32, bottom 25, below 63, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 7606, 10, -3 }, { 41419, 10, -4 }, { 0, 10, 0 }, { 24098, 10, -4 }, { 32759, 10, -4 }, { 71279, 10, -4 }, { 51279, 10, -4 }, { 35443, 10, -4 }, { 96279, 10, -4 }, { 81279, 10, -4 }, { 5874, 10, -3 }, { 35443, 10, -4 }, { 5874, 10, -3 }, { 674, 10, -2 }, { 5874, 10, -3 }, { 7606, 10, -3 }, { 50079, 10, -4 }, { 8472, 10, -3 }, { 41419, 10, -4 }, { 93381, 10, -4 }, { 32759, 10, -4 }, { 81279, 10, -4 }, { 66279, 10, -4 }, { 56279, 10, -4 }, { 86279, 10, -4 }, { 56279, 10, -4 }, { 71279, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 51279, 10, -4 }, { 66279, 10, -4 }, { 86279, 10, -4 }, { 41279, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 101279, 10, -4 }, { 111279, 10, -4 }, { 5874, 10, -3 }, { 5874, 10, -3 }, { 674, 10, -2 }, { 50079, 10, -4 }, { 674, 10, -2 }, { 50079, 10, -4 }, { 5874, 10, -3 }, { 63414, 10, -4 }, { 71385, 10, -4 }, { 62725, 10, -4 }, { 54754, 10, -4 }, { 80045, 10, -4 }, { 72075, 10, -4 }, { 46094, 10, -4 }, { 54065, 10, -4 }, { 80735, 10, -4 }, { 88706, 10, -4 }, { 45404, 10, -4 }, { 37434, 10, -4 }, { 9648, 10, -3 }, { 9875, 10, -3 }, { 90281, 10, -4 }, { 18729, 10, -4 }, { 78179, 10, -4 }, { 91648, 10, -4 }, { 89379, 10, -4 }, { 8091, 10, -3 }, { 53179, 10, -4 }, { 77479, 10, -4 }, { 45079, 10, -4 }, { 69379, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 3291, 10, -4 }, { 95453, 10, -4 }, { 102356, 10, -4 }, { 111279, 10, -4 }, { 117479, 10, -4 }, { 111279, 10, -4 }, { 72769, 10, -4 }, { 4471, 10, -3 }, { 64109, 10, -4 } }, y { { 4, 10, 0 }, { 4, 10, 0 }, { 141251, 10, -4 }, { 182441, 10, -4 }, { 167441, 10, -4 }, { 9661, 10, -3 }, { 131251, 10, -4 }, { 139299, 10, -4 }, { 8795, 10, -3 }, { 7929, 10, -3 }, { 5, 10, 0 }, { 123204, 10, -4 }, { 0, 10, 0 }, { 177441, 10, -4 }, { 182441, 10, -4 }, { 182441, 10, -4 }, { 177441, 10, -4 }, { 177441, 10, -4 }, { 182441, 10, -4 }, { 182441, 10, -4 }, { 177441, 10, -4 }, { 9661, 10, -3 }, { 105271, 10, -4 }, { 122591, 10, -4 }, { 105271, 10, -4 }, { 105271, 10, -4 }, { 113931, 10, -4 }, { 136251, 10, -4 }, { 126251, 10, -4 }, { 113931, 10, -4 }, { 122591, 10, -4 }, { 8795, 10, -3 }, { 131251, 10, -4 }, { 141251, 10, -4 }, { 121251, 10, -4 }, { 136251, 10, -4 }, { 126251, 10, -4 }, { 7929, 10, -3 }, { 7929, 10, -3 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 172692, 10, -4 }, { 172692, 10, -4 }, { 187191, 10, -4 }, { 187191, 10, -4 }, { 187191, 10, -4 }, { 187191, 10, -4 }, { 172692, 10, -4 }, { 172692, 10, -4 }, { 172692, 10, -4 }, { 172692, 10, -4 }, { 187191, 10, -4 }, { 187191, 10, -4 }, { 177072, 10, -4 }, { 185541, 10, -4 }, { 187811, 10, -4 }, { 179341, 10, -4 }, { 10198, 10, -3 }, { 102171, 10, -4 }, { 11064, 10, -3 }, { 108371, 10, -4 }, { 99901, 10, -4 }, { 113931, 10, -4 }, { 113931, 10, -4 }, { 127961, 10, -4 }, { 147451, 10, -4 }, { 115051, 10, -4 }, { 123151, 10, -4 }, { 77169, 10, -4 }, { 73184, 10, -4 }, { 7309, 10, -3 }, { 7929, 10, -3 }, { 8549, 10, -3 }, { 219, 10, -2 }, { 219, 10, -2 }, { 531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 12, 12, 22, 23, 23, 24, 24, 26, 27, 28, 28, 29, 34, 35, 36, 40, 40, 41, 41, 42, 43 }, aid2 { 28, 33, 29, 33, 6, 26, 27, 30, 31, 30, 31, 29, 34, 35, 36, 37, 37, 42, 43, 44, 45, 44, 45 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 709, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07F3C000403000000000000000000000001600000003060 C000000000005801F400001E02200800000C1EA39E2232CEB2081640B807A4F25C06A288202F67 20089821F76ED81FA6B2C7B7BFAF7B28E4C4115EFD8FD8C8A08E21004001000010004200800200 002000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;4-hydroxy-3,5 -diiodo-benzonitrile;octanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propa noic acid ethyl ester;4-hydroxy-3,5-diiodobenzonitrile;octanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;4-hydr oxy-3,5-diiodobenzonitrile;octanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;4-hydroxy-3,5 -diiodobenzonitrile;octanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;ethyl (2R)-2-[4-[(6-chloranyl-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate;octanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "caprylic acid;(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propionic acid ethyl ester;4-hydroxy-3,5-diiodo-benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16ClNO5.C8H16O2.C7H3I2NO/c1-3-22-17(21)11(2)2 3-13-5-7-14(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" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HTNZJBGERFKKLZ-NVJADKKVSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "876.01714" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H35ClI2N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "876.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 152, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "876.01714" } }, count { heavy-atom 46, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }