PC-Compounds ::= { { id { id cid 53300349 }, 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 }, element { f, f, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 25, 26, 12, 14, 9, 11, 14, 12, 13, 32, 10, 15, 33, 10, 16, 10, 12, 31, 13, 17, 18, 19, 16, 22, 23, 20, 34, 21, 35, 25, 26, 21, 36, 37, 24, 38, 27, 39, 27, 40, 28, 29, 41, 30, 42, 30, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 12, below 31, 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 }, conformers { { x { { 59517, 10, -4 }, { 26964, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 73059, 10, -4 }, { 65011, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 7973, 10, -3 }, { 7473, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4324, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 8973, 10, -3 }, { 7973, 10, -3 }, { 9473, 10, -3 }, { 49668, 10, -4 }, { 33391, 10, -4 }, { 8973, 10, -3 }, { 46248, 10, -4 }, { 29971, 10, -4 }, { 36399, 10, -4 }, { 6069, 10, -3 }, { 4666, 10, -3 }, { 74337, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 9283, 10, -3 }, { 7663, 10, -3 }, { 10093, 10, -3 }, { 9283, 10, -3 }, { 50233, 10, -4 }, { 23865, 10, -4 }, { 34279, 10, -4 } }, y { { -19325, 10, -4 }, { -7478, 10, -4 }, { 25995, 10, -4 }, { -9005, 10, -4 }, { 5995, 10, -4 }, { 25995, 10, -4 }, { 10046, 10, -4 }, { -3892, 10, -4 }, { 10995, 10, -4 }, { 5995, 10, -4 }, { 10995, 10, -4 }, { 20995, 10, -4 }, { 20995, 10, -4 }, { -4005, 10, -4 }, { 2676, 10, -4 }, { -5984, 10, -4 }, { 5649, 10, -4 }, { 26342, 10, -4 }, { -13402, 10, -4 }, { 10787, 10, -4 }, { 21204, 10, -4 }, { 2676, 10, -4 }, { -14644, 10, -4 }, { -5984, 10, -4 }, { -21062, 10, -4 }, { -15137, 10, -4 }, { -14644, 10, -4 }, { -30459, 10, -4 }, { -24534, 10, -4 }, { -32195, 10, -4 }, { 14095, 10, -4 }, { 32195, 10, -4 }, { 16113, 10, -4 }, { -551, 10, -4 }, { 32542, 10, -4 }, { 7667, 10, -4 }, { 24324, 10, -4 }, { 8046, 10, -4 }, { -20014, 10, -4 }, { -5984, 10, -4 }, { -20014, 10, -4 }, { -35208, 10, -4 }, { -25611, 10, -4 }, { -38021, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 11, 11, 13, 15, 15, 16, 17, 18, 19, 19, 20, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 10, 15, 10, 16, 10, 13, 17, 18, 16, 22, 23, 20, 21, 25, 26, 21, 24, 27, 27, 28, 29, 30, 30 } } } } } }, 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 { 67, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 2 }, { 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 '00000371C07BB1800000000000000000000000000001600000003C60 C1000000000058B1F400001F00100000000C28C19F0C31D0B7C99000A8032772740082802DA512 A0099921B874D88868BAC0DDB1942108689602C8C9271888008E00000000000000200000000000 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 "3-(1H-benzimidazol-2-yl)-4-(2,6-difluorobenzoyl)-1,3-dihyd roquinoxalin-2-one" }, { 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 "3-(1H-benzimidazol-2-yl)-4-[(2,6-difluorophenyl)-oxomethyl ]-1,3-dihydroquinoxalin-2-one" }, { 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 "3-(1H-benzimidazol-2-yl)-4-(2,6-difluorobenzoyl)-1, 3-dihydroquinoxalin-2-one" }, { 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 "3-(1H-benzimidazol-2-yl)-4-(2,6-difluorobenzoyl)-1,3-dihyd roquinoxalin-2-one" }, { 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 "3-(1H-benzimidazol-2-yl)-4-[2,6-bis(fluoranyl)phenyl]carbo nyl-1,3-dihydroquinoxalin-2-one" }, { 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 "3-(1H-benzimidazol-2-yl)-4-(2,6-difluorobenzoyl)-1,3-dihyd roquinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H14F2N4O2/c23-12-6-5-7-13(24)18(12)22(30)28-17 -11-4-3-10-16(17)27-21(29)19(28)20-25-14-8-1-2-9-15(14)26-20/h1-11,19H,(H,25,2 6)(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PQGKRBZQCNTSRC-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 { 34, 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 "404.10848203" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H14F2N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)NC(=N2)C3C(=O)NC4=CC=CC=C4N3C(=O)C5=C(C=CC=C 5F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)NC(=N2)C3C(=O)NC4=CC=CC=C4N3C(=O)C5=C(C=CC=C 5F)F" }, { 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 { 781, 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 "404.10848203" } }, count { heavy-atom 30, 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 } } }