PC-Compounds ::= { { id { id cid 53383325 }, 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 { 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, 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 } }, 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, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 32, 32, 32, 13, 14, 27, 38, 10, 12, 14, 13, 20, 42, 15, 16, 11, 13, 39, 17, 18, 15, 19, 16, 21, 27, 22, 40, 23, 41, 28, 43, 25, 26, 29, 44, 24, 45, 24, 46, 32, 30, 33, 31, 34, 35, 29, 47, 48, 36, 49, 36, 50, 51, 52, 53, 54, 55, 56, 37, 57, 58, 38, 59, 60 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, 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, 59, 60 }, 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 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 37041, 10, -4 }, { 3732, 10, -3 }, { 37041, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 27981, 10, -4 }, { 27981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81097, 10, -4 }, { 2, 10, 0 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 5135, 10, -3 }, { 37113, 10, -4 }, { 37113, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 82386, 10, -4 }, { 14631, 10, -4 }, { 93954, 10, -4 }, { 8531, 10, -3 } }, y { { -32172, 10, -4 }, { -28512, 10, -4 }, { -14852, 10, -4 }, { -3512, 10, -4 }, { 6488, 10, -4 }, { 36433, 10, -4 }, { 6488, 10, -4 }, { -18512, 10, -4 }, { 26488, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { 21488, 10, -4 }, { 21488, 10, -4 }, { -18512, 10, -4 }, { -3512, 10, -4 }, { 6141, 10, -4 }, { -23512, 10, -4 }, { 26834, 10, -4 }, { -23512, 10, -4 }, { -8512, 10, -4 }, { -18512, 10, -4 }, { -18512, 10, -4 }, { -33512, 10, -4 }, { 26488, 10, -4 }, { 1128, 10, -3 }, { 21696, 10, -4 }, { -23512, 10, -4 }, { -38512, 10, -4 }, { -23512, 10, -4 }, { -8512, 10, -4 }, { -38512, 10, -4 }, { 2242, 10, -3 }, { -33512, 10, -4 }, { 29852, 10, -4 }, { 38512, 10, -4 }, { -412, 10, -4 }, { -21612, 10, -4 }, { 2688, 10, -4 }, { -21612, 10, -4 }, { -58, 10, -4 }, { 33034, 10, -4 }, { -29712, 10, -4 }, { -5412, 10, -4 }, { 8159, 10, -4 }, { 24817, 10, -4 }, { -20412, 10, -4 }, { -44712, 10, -4 }, { -8512, 10, -4 }, { -2312, 10, -4 }, { -8512, 10, -4 }, { -43882, 10, -4 }, { -41612, 10, -4 }, { -33143, 10, -4 }, { 16356, 10, -4 }, { -36612, 10, -4 }, { 29204, 10, -4 }, { 44176, 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, 7, 7, 9, 9, 10, 11, 11, 12, 12, 14, 15, 17, 18, 19, 20, 20, 21, 22, 23, 25, 26, 27, 28, 30, 31, 35, 37 }, aid2 { 27, 38, 12, 14, 15, 16, 13, 17, 18, 15, 19, 16, 21, 22, 23, 28, 25, 26, 29, 24, 24, 30, 31, 35, 29, 36, 36, 37, 38 } } } } } }, 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 { 891, 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 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 5 }, { 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 C100000000000081D400001F00100000000C2CE1981632C483C00440A803AD72D4048208002522 00088801AE7CD80C66BECCB5BB963928E6F611C8E98798C8C08E40000200000200208000040000 040040000000000000'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 "N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-y l]-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 "N-(2,6-dimethylphenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalin yl]-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 "N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquino xalin-1-yl]-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 "N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1 -yl]-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 "N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-q uinoxalin-1-yl]-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-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1- yl]-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/C29H22F3N3O3/c1-17-7-5-8-18(2)24(17)34-27(36)26(1 9-12-14-20(15-13-19)29(30,31)32)35-22-10-4-3-9-21(22)33-25(28(35)37)23-11-6-16 -38-23/h3-16,26H,1-2H3,(H,34,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FELLIWPCCGBPGA-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 { 61, 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 "517.16132606" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H22F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)C(F)(F)F)N3C4=CC=CC= C4N=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 "CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(C=C2)C(F)(F)F)N3C4=CC=CC= C4N=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 { 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 "517.16132606" } }, 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 } } }