PC-Compounds ::= { { id { id cid 70702462 }, 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, o, n, n, n, n, n, 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 }, isotope { { aid 1, value 18 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26 }, aid2 { 24, 12, 8, 9, 12, 6, 20, 22, 6, 19, 24, 26, 10, 27, 28, 16, 17, 29, 11, 13, 12, 15, 14, 30, 18, 19, 18, 31, 32, 33, 34, 35, 36, 37, 38, 20, 21, 39, 40, 41, 23, 24, 25, 42, 26, 43, 44 }, order { single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 3808, 10, -3 }, { 104212, 10, -4 }, { 106941, 10, -4 }, { 49836, 10, -4 }, { 64617, 10, -4 }, { 54836, 10, -4 }, { 24067, 10, -4 }, { 101105, 10, -4 }, { 116941, 10, -4 }, { 91643, 10, -4 }, { 91643, 10, -4 }, { 101105, 10, -4 }, { 82983, 10, -4 }, { 74323, 10, -4 }, { 82983, 10, -4 }, { 121941, 10, -4 }, { 121941, 10, -4 }, { 74323, 10, -4 }, { 65662, 10, -4 }, { 56527, 10, -4 }, { 54448, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 98595, 10, -4 }, { 106479, 10, -4 }, { 123141, 10, -4 }, { 82983, 10, -4 }, { 82983, 10, -4 }, { 116572, 10, -4 }, { 125041, 10, -4 }, { 127311, 10, -4 }, { 127311, 10, -4 }, { 125041, 10, -4 }, { 116572, 10, -4 }, { 68953, 10, -4 }, { 60512, 10, -4 }, { 53159, 10, -4 }, { 48383, 10, -4 }, { 39467, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { -23548, 10, -4 }, { 23548, 10, -4 }, { 5996, 10, -4 }, { -7368, 10, -4 }, { -13949, 10, -4 }, { -16028, 10, -4 }, { -13368, 10, -4 }, { -2051, 10, -4 }, { 5996, 10, -4 }, { 996, 10, -4 }, { 10996, 10, -4 }, { 14043, 10, -4 }, { -4004, 10, -4 }, { 996, 10, -4 }, { 15996, 10, -4 }, { -2664, 10, -4 }, { 14656, 10, -4 }, { 10996, 10, -4 }, { -4004, 10, -4 }, { 63, 10, -4 }, { 9845, 10, -4 }, { -6323, 10, -4 }, { 2813, 10, -4 }, { -14413, 10, -4 }, { 3858, 10, -4 }, { -4232, 10, -4 }, { -772, 10, -3 }, { -5144, 10, -4 }, { 5996, 10, -4 }, { -10204, 10, -4 }, { 22196, 10, -4 }, { -5764, 10, -4 }, { -8034, 10, -4 }, { 436, 10, -4 }, { 11556, 10, -4 }, { 20026, 10, -4 }, { 17756, 10, -4 }, { 14096, 10, -4 }, { 11134, 10, -4 }, { 15909, 10, -4 }, { 8556, 10, -4 }, { 7829, 10, -4 }, { 9522, 10, -4 }, { -3584, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 10, 10, 11, 13, 14, 15, 19, 22, 22, 23, 25 }, aid2 { 6, 20, 6, 19, 24, 26, 11, 13, 15, 14, 18, 18, 20, 23, 24, 25, 26 } } } } } }, 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 { 532, 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 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 0 }, { 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 3 }, { 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 '00000371E07BA100000000000000000000000000000162C000003C40 0000000000005801F000001F00080000000C28C19E0C3EC093081000AA03357754008284243512 2018D8213874D80860F2C09591942108608600C8C9871C88C08EC0000200001000008000040000 200000000000000000'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 "5-[1-(2-(18F)fluoranyl-3-pyridyl)-5-methyl-triazol-4-yl]-2 -isopropyl-isoindolin-1-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 "5-[1-(2-(18F)fluoranyl-3-pyridinyl)-5-methyl-4-triazolyl]- 2-propan-2-yl-3H-isoindol-1-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 "5-[1-(2-(18F)fluoranylpyridin-3-yl)-5-methyltri azol-4-yl]-2-propan-2-yl-3H-isoindol-1-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 "5-[1-(2-(18F)fluoranylpyridin-3-yl)-5-methyltriazol-4-yl]- 2-propan-2-yl-3H-isoindol-1-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 "5-[1-(2-(18F)fluoranylpyridin-3-yl)-5-methyl-1,2,3-triazol -4-yl]-2-propan-2-yl-3H-isoindol-1-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 "5-[1-(2-(18F)fluoranyl-3-pyridyl)-5-methyl-triazol-4-yl]-2 -isopropyl-isoindolin-1-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/C19H18FN5O/c1-11(2)24-10-14-9-13(6-7-15(14)19(24) 26)17-12(3)25(23-22-17)16-5-4-8-21-18(16)20/h4-9,11H,10H2,1-3H3/i20-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZUWMBBZBDLJVHD-LRFGSCOBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "350.152073" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18FN5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.4" }, { 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(N=NN1C2=C(N=CC=C2)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C" }, { 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(N=NN1C2=C(N=CC=C2)[18F])C3=CC4=C(C=C3)C(=O)N(C4)C(C)C" }, { 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 { 639, 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 "350.152073" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers -1 } } }