PC-Compounds ::= { { id { id cid 53383355 }, 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 }, element { f, f, f, o, 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, c, c, 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, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 29, 29, 29, 14, 15, 25, 34, 37, 38, 11, 13, 14, 16, 17, 15, 28, 43, 12, 15, 39, 18, 19, 16, 20, 17, 21, 25, 23, 40, 24, 41, 26, 42, 27, 44, 23, 24, 29, 45, 46, 30, 27, 47, 48, 31, 32, 33, 49, 35, 50, 36, 51, 34, 52, 53, 37, 54, 37, 55, 56, 57, 58 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 39, 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 }, conformers { { x { { 92942, 10, -4 }, { 106603, 10, -4 }, { 102942, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 81667, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45702, 10, -4 }, { 45702, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 36641, 10, -4 }, { 36641, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 89757, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 96448, 10, -4 }, { 91448, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 57932, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 45773, 10, -4 }, { 6001, 10, -3 }, { 45773, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 31284, 10, -4 }, { 31284, 10, -4 }, { 91046, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 102615, 10, -4 }, { 9397, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -27172, 10, -4 }, { -23512, 10, -4 }, { -9852, 10, -4 }, { 11488, 10, -4 }, { 1488, 10, -4 }, { 41433, 10, -4 }, { -33512, 10, -4 }, { 11488, 10, -4 }, { 31488, 10, -4 }, { -13512, 10, -4 }, { 1488, 10, -4 }, { -3512, 10, -4 }, { 16488, 10, -4 }, { 16488, 10, -4 }, { -3512, 10, -4 }, { 26488, 10, -4 }, { 26488, 10, -4 }, { 1488, 10, -4 }, { -13512, 10, -4 }, { 11141, 10, -4 }, { 31834, 10, -4 }, { -13512, 10, -4 }, { -3512, 10, -4 }, { -18512, 10, -4 }, { 31488, 10, -4 }, { 1628, 10, -3 }, { 26696, 10, -4 }, { -18512, 10, -4 }, { -18512, 10, -4 }, { 2742, 10, -3 }, { -28512, 10, -4 }, { -13512, 10, -4 }, { 34852, 10, -4 }, { 43512, 10, -4 }, { -33512, 10, -4 }, { -18512, 10, -4 }, { -28512, 10, -4 }, { -43512, 10, -4 }, { 4588, 10, -4 }, { 7688, 10, -4 }, { -16612, 10, -4 }, { 4942, 10, -4 }, { -16612, 10, -4 }, { 38034, 10, -4 }, { -412, 10, -4 }, { -24712, 10, -4 }, { 13159, 10, -4 }, { 29817, 10, -4 }, { 21356, 10, -4 }, { -31612, 10, -4 }, { -7312, 10, -4 }, { 34204, 10, -4 }, { 49176, 10, -4 }, { -39712, 10, -4 }, { -15412, 10, -4 }, { -43512, 10, -4 }, { -49712, 10, -4 }, { -43512, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 16, 18, 19, 20, 21, 22, 22, 25, 26, 28, 28, 30, 31, 32, 33, 35, 36 }, aid2 { 25, 34, 13, 14, 16, 17, 15, 18, 19, 16, 20, 17, 21, 23, 24, 26, 27, 23, 24, 30, 27, 31, 32, 33, 35, 36, 34, 37, 37 } } } } } }, 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 { 881, 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 8 }, { 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 6 }, { 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 '00000371E07B39800000000000000000000000000001200000003060 C100000000000081D400001F00100000000C2CE1981632C683C00440A803AD72D4048208002522 00088801AE7CD80C66BECCB5BB963928E6F611C8E987B8C8C08E40400000000000208080000000 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-(4-methoxyphenyl)- 2-[4-(trifluoromethyl)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-(4-methoxyphenyl) -2-[4-(trifluoromethyl)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-(4-methox yphenyl)-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-(4-methoxyphenyl )-2-[4-(trifluoromethyl)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-(4-me thoxyphenyl)-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 "2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-N-(4-methoxyphenyl) -2-[4-(trifluoromethyl)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/C28H20F3N3O4/c1-37-20-14-12-19(13-15-20)32-26(35) 25(17-8-10-18(11-9-17)28(29,30)31)34-22-6-3-2-5-21(22)33-24(27(34)36)23-7-4-16 -38-23/h2-16,25H,1H3,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LSGKXQLDCVLQRP-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 { 54, 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 "519.14059061" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H20F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "519.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2=CC=C(C=C2)C(F)(F)F)N3C4=CC=CC=C4 N=C(C3=O)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2=CC=C(C=C2)C(F)(F)F)N3C4=CC=CC=C4 N=C(C3=O)C5=CC=CO5" }, { 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 { 841, 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 "519.14059061" } }, count { heavy-atom 38, 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 } } }