PC-Compounds ::= { { id { id cid 57415498 }, 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 }, element { f, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31 }, aid2 { 30, 8, 11, 34, 8, 23, 9, 23, 18, 19, 30, 31, 8, 9, 13, 12, 12, 15, 16, 14, 32, 33, 35, 15, 36, 17, 18, 37, 21, 22, 20, 38, 39, 20, 24, 40, 25, 41, 26, 42, 43, 28, 29, 27, 44, 27, 45, 46, 30, 47, 31, 48, 49 }, order { single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 62714, 10, -4 }, { 72125, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 89098, 10, -4 }, { 80033, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80727, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80611, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71894, 10, -4 }, { 89213, 10, -4 }, { 8038, 10, -3 }, { 71778, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 80264, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71547, 10, -4 }, { 88866, 10, -4 }, { 71431, 10, -4 }, { 88751, 10, -4 }, { 8682, 10, -3 }, { 82915, 10, -4 }, { 6672, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 66561, 10, -4 }, { 94618, 10, -4 }, { 66373, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 86659, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 66214, 10, -4 }, { 94271, 10, -4 }, { 94084, 10, -4 } }, y { { -55021, 10, -4 }, { 9875, 10, -4 }, { 25013, 10, -4 }, { 40568, 10, -4 }, { -20323, 10, -4 }, { -55221, 10, -4 }, { 25221, 10, -4 }, { 19874, 10, -4 }, { 35221, 10, -4 }, { 35221, 10, -4 }, { 4775, 10, -4 }, { 40221, 10, -4 }, { 20221, 10, -4 }, { -5224, 10, -4 }, { 25221, 10, -4 }, { 40221, 10, -4 }, { -10124, 10, -4 }, { -10324, 10, -4 }, { -25223, 10, -4 }, { -20123, 10, -4 }, { 50221, 10, -4 }, { 35221, 10, -4 }, { 35429, 10, -4 }, { -35222, 10, -4 }, { 55221, 10, -4 }, { 40221, 10, -4 }, { 50221, 10, -4 }, { -40122, 10, -4 }, { -40322, 10, -4 }, { -50121, 10, -4 }, { -50321, 10, -4 }, { 3628, 10, -4 }, { 10576, 10, -4 }, { 6837, 10, -4 }, { 46421, 10, -4 }, { 14021, 10, -4 }, { 22121, 10, -4 }, { -6962, 10, -4 }, { -7286, 10, -4 }, { -23161, 10, -4 }, { 53321, 10, -4 }, { 29021, 10, -4 }, { 3855, 10, -3 }, { 61421, 10, -4 }, { 37121, 10, -4 }, { 53321, 10, -4 }, { -3696, 10, -3 }, { -37284, 10, -4 }, { -53483, 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, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 13, 14, 14, 16, 16, 17, 19, 21, 22, 24, 24, 25, 26, 28, 29 }, aid2 { 8, 23, 9, 23, 18, 19, 30, 31, 8, 9, 13, 12, 12, 15, 15, 17, 18, 21, 22, 20, 20, 25, 26, 28, 29, 27, 27, 30, 31 } } } } } }, 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 { 556, 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 6 }, { 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 '00000371E07B81000000000000000000000000000000000000003C78 B1020000000000B1FE00001D00100000000C08C11E0C3DF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000040000200008000008000 040000000000000000'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-[[6-(2-fluoro-4-pyridyl)-3-pyridyl]methyl]-7-phenyl-quin azolin-4-amine" }, { 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-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-7-phenyl- 4-quinazolinamine" }, { 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-[[6-(2-fluoropyridin-4-yl)pyridin-3-yl]methyl]-7- phenylquinazolin-4-amine" }, { 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-[[6-(2-fluoropyridin-4-yl)pyridin-3-yl]methyl]-7-phenylq uinazolin-4-amine" }, { 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-[[6-(2-fluoranylpyridin-4-yl)pyridin-3-yl]methyl]-7-phen yl-quinazolin-4-amine" }, { 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 "[6-(2-fluoro-4-pyridyl)-3-pyridyl]methyl-(7-phenylquinazol in-4-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H18FN5/c26-24-13-20(10-11-27-24)22-9-6-17(14-2 8-22)15-29-25-21-8-7-19(12-23(21)30-16-31-25)18-4-2-1-3-5-18/h1-14,16H,15H2,(H ,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DWZLPFRCPIZDRV-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 "407.15462376" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H18FN5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.4" }, { 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=C(C=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CN=C(C=C4)C5=CC(= NC=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=CC=C(C=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CN=C(C=C4)C5=CC(= NC=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 { 636, 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 "407.15462376" } }, count { heavy-atom 31, 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 } } }