PC-Compounds ::= { { id { id cid 53383153 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31, 33, 33, 34, 34, 35 }, aid2 { 32, 32, 32, 13, 16, 28, 35, 10, 12, 16, 13, 14, 41, 18, 19, 11, 13, 36, 20, 21, 18, 23, 15, 37, 38, 17, 39, 40, 19, 22, 42, 43, 26, 28, 24, 44, 25, 45, 31, 46, 47, 29, 48, 27, 49, 27, 50, 30, 51, 32, 33, 30, 52, 53, 54, 55, 56, 34, 57, 35, 58, 59 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, below 36, parity any, 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 }, conformers { { x { { 84282, 10, -4 }, { 97942, 10, -4 }, { 94282, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 73007, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 37041, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 37041, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 27981, 10, -4 }, { 27981, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 81097, 10, -4 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 49272, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 5135, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 37113, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 37113, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 82386, 10, -4 }, { 93954, 10, -4 }, { 8531, 10, -3 } }, y { { -24672, 10, -4 }, { -21012, 10, -4 }, { -7352, 10, -4 }, { 3988, 10, -4 }, { 13988, 10, -4 }, { 43933, 10, -4 }, { 13988, 10, -4 }, { -11012, 10, -4 }, { 33988, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 18988, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { -26012, 10, -4 }, { 18988, 10, -4 }, { -31012, 10, -4 }, { 28988, 10, -4 }, { 28988, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -41012, 10, -4 }, { 13641, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { 34334, 10, -4 }, { -11012, 10, -4 }, { 33988, 10, -4 }, { 1878, 10, -3 }, { 29196, 10, -4 }, { -46012, 10, -4 }, { -16012, 10, -4 }, { 2992, 10, -3 }, { 37352, 10, -4 }, { 46012, 10, -4 }, { 7088, 10, -4 }, { -10186, 10, -4 }, { -17089, 10, -4 }, { -31838, 10, -4 }, { -24936, 10, -4 }, { -14112, 10, -4 }, { -25186, 10, -4 }, { -32089, 10, -4 }, { 10188, 10, -4 }, { -14112, 10, -4 }, { -46838, 10, -4 }, { -39936, 10, -4 }, { 7442, 10, -4 }, { 2088, 10, -4 }, { -22212, 10, -4 }, { 40534, 10, -4 }, { 15659, 10, -4 }, { 32317, 10, -4 }, { -40643, 10, -4 }, { -49112, 10, -4 }, { -51382, 10, -4 }, { 23856, 10, -4 }, { 36704, 10, -4 }, { 51676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 9, 10, 11, 11, 12, 12, 16, 18, 20, 21, 23, 24, 25, 26, 28, 29, 33, 34 }, aid2 { 28, 35, 12, 16, 18, 19, 13, 20, 21, 18, 23, 19, 26, 24, 25, 29, 27, 27, 30, 33, 30, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 78, 10, 1 } }, { 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 7 }, { 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 1 }, { 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 8 }, { 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 '00000371E07B31800000000000000000000000000001200000003060 8000000000000081D000001F00100000000C2CE1981632C483C00440A803AD72D4048208002522 00088881AE7CD80C66BECCB5BB963928E6F611C8E98798C8C08E40000000000000208000000000 000040000000000000'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 "2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-N-pentyl-2-[4-(trifl uoromethyl)phenyl]acetamide" }, { 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 "2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-N-pentyl-2-[4-(trif luoromethyl)phenyl]acetamide" }, { 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 "2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-pentyl-2- [4-(trifluoromethyl)phenyl]acetamide" }, { 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 "2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-pentyl-2-[4-(tri fluoromethyl)phenyl]acetamide" }, { 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 "2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-penty l-2-[4-(trifluoromethyl)phenyl]ethanamide" }, { 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 "N-amyl-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-[4-(triflu oromethyl)phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H24F3N3O3/c1-2-3-6-15-30-24(33)23(17-11-13-18( 14-12-17)26(27,28)29)32-20-9-5-4-8-19(20)31-22(25(32)34)21-10-7-16-35-21/h4-5, 7-14,16,23H,2-3,6,15H2,1H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CZITZLPKDOIEAQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "483.17697612" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H24F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=O)C 4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=O)C 4=CC=CO4" }, { 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 { 749, 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 "483.17697612" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }