PC-Compounds ::= { { id { id cid 10111431 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 25, 18, 60, 21, 25, 11, 12, 13, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 15, 36, 37, 38, 39, 16, 17, 23, 40, 41, 24, 42, 43, 18, 19, 21, 44, 45, 46, 18, 47, 19, 48, 49, 21, 22, 26, 25, 27, 50, 51, 52, 53, 54, 55, 28, 56, 29, 57, 29, 58, 59 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 62471, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 2783, 10, -3 }, { 3403, 10, -3 }, { 4023, 10, -3 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 2, 10, 0 } }, y { { 2, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 55, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { -55, 10, -1 }, { -55, 10, -1 }, { -2, 10, 0 }, { 65, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -65, 10, -1 }, { -65, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { -49174, 10, -4 }, { -56077, 10, -4 }, { -56077, 10, -4 }, { -49174, 10, -4 }, { 65, 10, -1 }, { 712, 10, -2 }, { 65, 10, -1 }, { -381, 10, -2 }, { -381, 10, -2 }, { -219, 10, -2 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { -162, 10, -2 }, { 162, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 14, 14, 16, 17, 20, 20, 22, 26, 27, 28 }, aid2 { 16, 17, 18, 19, 18, 19, 22, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 505, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 12 }, { 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 "2021.10.14" }, value binary '00000371E07A38000000000000000000000000000000000000003060 00000000000000014000001E00000800000C0CE1980632CE830006008802A4D248008200002522 000888010E6CC8082636C2B59B86714866E019C8F9879BD9F39E88000002001800001000000400 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexyl 2-[4-(diethylamino)-2-hydroxy-benzoyl]benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[4-(diethylamino)-2-hydroxyphenyl]-oxomethyl]benzoic acid hexyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "hexyl 2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(diethylamino)-2-hydroxy-benzoyl]benzoic acid hexyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-1 9(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1 -3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FDATWRLUYRHCJE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 65, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.22530847" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H31NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 668, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.22530847" } }, count { heavy-atom 29, 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 5 } } }