PC-Compounds ::= { { id { id cid 67218627 }, 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 }, element { f, f, o, o, o, n, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 34, 34, 14, 16, 21, 34, 13, 16, 45, 14, 15, 46, 17, 25, 48, 10, 11, 35, 36, 12, 37, 38, 13, 39, 40, 14, 41, 42, 43, 44, 17, 19, 18, 20, 21, 23, 22, 47, 24, 49, 26, 24, 50, 27, 52, 51, 29, 30, 28, 53, 28, 54, 55, 31, 56, 32, 57, 33, 58, 33, 59, 60, 61 }, order { single, single, double, double, 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, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 3732, 10, -3 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 149904, 10, -4 }, { 149904, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 2866, 10, -3 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 127214, 10, -4 }, { 135874, 10, -4 }, { 155273, 10, -4 }, { 141244, 10, -4 }, { 155273, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 158564, 10, -4 }, { 144534, 10, -4 }, { 172594, 10, -4 }, { 158564, 10, -4 }, { 172594, 10, -4 }, { 2866, 10, -3 } }, y { { 5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { -251, 10, -4 }, { -251, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -251, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { -162, 10, -2 }, { 12, 10, -2 }, { -231, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 }, { -12, 10, -2 }, { 231, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { 231, 10, -2 }, { 38, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 18, 18, 19, 20, 21, 22, 23, 25, 25, 26, 27, 29, 30, 31, 32 }, aid2 { 17, 19, 20, 21, 23, 22, 24, 26, 24, 27, 29, 30, 28, 28, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 616, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31800000000000000000000000000000000000003060 C0000000000000015000001F00100000000C0CC1981630C682C004008802255250008208002522 000888810E7CC80C6676C4B59B94316866F611C8E98798C8208E00000000000800200000000000 100040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[6-(2-anilinoanilino)-6-oxo-hexyl]-2-(difluoromethoxy)be nzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[6-(2-anilinoanilino)-6-oxohexyl]-2-(difluoromethoxy)ben zamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[6-(2-anilinoanilino)-6-oxohexyl]-2-(difluorometh oxy)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[6-(2-anilinoanilino)-6-oxohexyl]-2-(difluoromethoxy)ben zamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[bis(fluoranyl)methoxy]-N-[6-oxidanylidene-6-[(2-phenyla zanylphenyl)amino]hexyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[6-(2-anilinoanilino)-6-keto-hexyl]-2-(difluoromethoxy)b enzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H27F2N3O3/c27-26(28)34-23-16-9-6-13-20(23)25(3 3)29-18-10-2-5-17-24(32)31-22-15-8-7-14-21(22)30-19-11-3-1-4-12-19/h1,3-4,6-9, 11-16,26,30H,2,5,10,17-18H2,(H,29,33)(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LZPZMIGVQKZIOB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.20204806" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H27F2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)NC2=CC=CC=C2NC(=O)CCCCCNC(=O)C3=CC=CC=C3OC(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)NC2=CC=CC=C2NC(=O)CCCCCNC(=O)C3=CC=CC=C3OC(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 795, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.20204806" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }