PC-Compounds ::= { { id { id cid 59513829 }, 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 }, element { f, f, f, f, o, n, n, 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, c, c, c, 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, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 28, 29, 29, 30, 31, 31, 32, 32, 34, 35, 35, 36 }, aid2 { 34, 33, 33, 33, 30, 7, 13, 18, 14, 16, 27, 22, 30, 47, 27, 29, 48, 27, 28, 13, 14, 16, 17, 15, 19, 20, 24, 21, 37, 23, 38, 22, 39, 25, 40, 23, 41, 26, 42, 28, 43, 26, 44, 45, 46, 31, 32, 33, 34, 49, 35, 50, 36, 36, 51, 52 }, order { single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 98349, 10, -4 }, { 102619, 10, -4 }, { 106279, 10, -4 }, { 88958, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 59674, 10, -4 }, { 82619, 10, -4 }, { 72566, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 75673, 10, -4 }, { 92619, 10, -4 }, { 85458, 10, -4 }, { 68994, 10, -4 }, { 97619, 10, -4 }, { 88564, 10, -4 }, { 72101, 10, -4 }, { 81886, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 37144, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 42177, 10, -4 }, { 79519, 10, -4 }, { 76707, 10, -4 }, { 89598, 10, -4 }, { 62928, 10, -4 }, { 6796, 10, -3 }, { 83812, 10, -4 } }, y { { 41788, 10, -4 }, { -47169, 10, -4 }, { -33509, 10, -4 }, { -43509, 10, -4 }, { -21189, 10, -4 }, { -17528, 10, -4 }, { -20576, 10, -4 }, { 7086, 10, -4 }, { -29849, 10, -4 }, { 18654, 10, -4 }, { 24035, 10, -4 }, { -4481, 10, -4 }, { -7528, 10, -4 }, { -12528, 10, -4 }, { -12528, 10, -4 }, { 5024, 10, -4 }, { -2528, 10, -4 }, { -22528, 10, -4 }, { -21189, 10, -4 }, { -3868, 10, -4 }, { -7528, 10, -4 }, { -21189, 10, -4 }, { -17528, 10, -4 }, { 12467, 10, -4 }, { -3868, 10, -4 }, { -12528, 10, -4 }, { 16592, 10, -4 }, { 21972, 10, -4 }, { 28159, 10, -4 }, { -29849, 10, -4 }, { 30221, 10, -4 }, { 35602, 10, -4 }, { -38509, 10, -4 }, { 39726, 10, -4 }, { 45107, 10, -4 }, { 47169, 10, -4 }, { 3672, 10, -4 }, { -28728, 10, -4 }, { -26558, 10, -4 }, { 1501, 10, -4 }, { -4428, 10, -4 }, { -20628, 10, -4 }, { 11189, 10, -4 }, { 1501, 10, -4 }, { -12528, 10, -4 }, { 26587, 10, -4 }, { -35218, 10, -4 }, { 14039, 10, -4 }, { 25606, 10, -4 }, { 34323, 10, -4 }, { 49722, 10, -4 }, { 53063, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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, 6, 7, 8, 8, 11, 11, 12, 12, 13, 15, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 29, 29, 31, 32, 34, 35 }, aid2 { 7, 13, 18, 14, 16, 27, 27, 28, 13, 14, 17, 19, 20, 24, 21, 23, 22, 25, 23, 26, 28, 26, 31, 32, 34, 35, 36, 36 } } } } } }, 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 { 757, 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 9 }, { 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 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 '00000371E07BA1C00000000000000000000000000001600000003C78 8100000000005801FC00001F00180000000C08C19E1C3DD0B6C81000AA03357774009284293182 A019D8203864988828E2C0D9D184A408689C02C8C8271080C00E00000040000000000000008000 000000000000000000'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 "2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl ]pyrazolo[1,5-a]pyridin-2-yl]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 "2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)-4-pyrimidinyl ]-2-pyrazolo[1,5-a]pyridinyl]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 "2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimid in-4-yl]pyrazolo[1,5-a]pyridin-2-yl]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 "2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl ]pyrazolo[1,5-a]pyridin-2-yl]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 "2,2,2-tris(fluoranyl)-N-[3-[3-[2-[(3-fluorophenyl)amino]py rimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]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 "2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl ]pyrazolo[1,5-a]pyridin-2-yl]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/C25H16F4N6O/c26-16-6-4-8-18(14-16)32-24-30-11-10- 19(33-24)21-20-9-1-2-12-35(20)34-22(21)15-5-3-7-17(13-15)31-23(36)25(27,28)29/ h1-14H,(H,31,36)(H,30,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CXBVOBHLHAKKER-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 { 49, 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 "492.13217180" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H16F4N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C(=NN2C=C1)C3=CC(=CC=C3)NC(=O)C(F)(F)F)C4=NC(=NC= C4)NC5=CC(=CC=C5)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=CC2=C(C(=NN2C=C1)C3=CC(=CC=C3)NC(=O)C(F)(F)F)C4=NC(=NC= C4)NC5=CC(=CC=C5)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 { 842, 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 "492.13217180" } }, count { heavy-atom 36, 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 -1 } } }