PC-Compounds ::= { { id { id cid 58449337 }, 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, o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 16, 13, 22, 9, 15, 13, 15, 21, 15, 44, 45, 24, 28, 29, 23, 29, 10, 11, 12, 13, 31, 32, 14, 16, 33, 34, 35, 17, 36, 19, 18, 20, 22, 37, 38, 20, 39, 40, 41, 42, 43, 23, 25, 25, 27, 46, 27, 28, 30, 47, 48, 49, 50, 51, 52 }, order { single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 12, 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 }, conformers { { x { { 45, 10, -1 }, { 2, 10, 0 }, { 88301, 10, -4 }, { 5, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 114282, 10, -4 }, { 96962, 10, -4 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5366, 10, -3 }, { 45, 10, -1 }, { 3, 10, 0 }, { 6232, 10, -3 }, { 45, 10, -1 }, { 5366, 10, -3 }, { 70981, 10, -4 }, { 79641, 10, -4 }, { 6232, 10, -3 }, { 70981, 10, -4 }, { 3, 10, 0 }, { 88301, 10, -4 }, { 96962, 10, -4 }, { 114282, 10, -4 }, { 105622, 10, -4 }, { 12958, 10, -3 }, { 123744, 10, -4 }, { 123744, 10, -4 }, { 105622, 10, -4 }, { 13958, 10, -3 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 512, 10, -2 }, { 45, 10, -1 }, { 388, 10, -2 }, { 6232, 10, -3 }, { 75656, 10, -4 }, { 83626, 10, -4 }, { 6232, 10, -3 }, { 7635, 10, -3 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 }, { 469, 10, -2 }, { 562, 10, -2 }, { 105622, 10, -4 }, { 12567, 10, -3 }, { 12567, 10, -3 }, { 105622, 10, -4 }, { 13958, 10, -3 }, { 14578, 10, -3 }, { 13958, 10, -3 } }, y { { 25675, 10, -4 }, { -2985, 10, -4 }, { 20675, 10, -4 }, { -2985, 10, -4 }, { -11645, 10, -4 }, { -20306, 10, -4 }, { -4325, 10, -4 }, { -4325, 10, -4 }, { 5675, 10, -4 }, { 5675, 10, -4 }, { 10675, 10, -4 }, { 15675, 10, -4 }, { -2985, 10, -4 }, { 5675, 10, -4 }, { -11645, 10, -4 }, { 20675, 10, -4 }, { 10675, 10, -4 }, { 5675, 10, -4 }, { 25675, 10, -4 }, { 20675, 10, -4 }, { -20306, 10, -4 }, { 10675, 10, -4 }, { 5675, 10, -4 }, { 5675, 10, -4 }, { 10675, 10, -4 }, { 675, 10, -4 }, { 8722, 10, -4 }, { -7372, 10, -4 }, { -9325, 10, -4 }, { 675, 10, -4 }, { 11781, 10, -4 }, { 7796, 10, -4 }, { 15675, 10, -4 }, { 21875, 10, -4 }, { 15675, 10, -4 }, { -525, 10, -4 }, { 926, 10, -4 }, { 926, 10, -4 }, { 31875, 10, -4 }, { 23775, 10, -4 }, { -17206, 10, -4 }, { -25675, 10, -4 }, { -23406, 10, -4 }, { -25675, 10, -4 }, { -20306, 10, -4 }, { 16875, 10, -4 }, { 14616, 10, -4 }, { -13265, 10, -4 }, { -15525, 10, -4 }, { -5525, 10, -4 }, { 675, 10, -4 }, { 6875, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 9, 11, 11, 14, 16, 17, 19, 23, 24, 24, 26, 26 }, aid2 { 24, 28, 29, 23, 29, 12, 14, 16, 17, 19, 20, 20, 25, 25, 27, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 73, 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 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 4 }, { 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 '00000371E07BB1000000000000000000000000000001600000003C40 8000000000005801F000001F00100000000C8CC19E0C3FD0B74C1800A803B57774008280293702 A009D821B864D88828FAC0DDF1842508688302C8C9A71C88C08E80000200000000000000040000 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-amino-6-[2-fluoro-5-[2-(6-methylpyrrolo[1,2-c]pyrimidin- 3-yl)-2-oxo-ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-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 "2-amino-6-[2-fluoro-5-[2-(6-methyl-3-pyrrolo[1,2-c]pyrimid inyl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-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 "2-amino-6-[2-fluoro-5-[2-(6-methylpyrrolo[1,2-c]pyrimidin- 3-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-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 "2-amino-6-[2-fluoro-5-[2-(6-methylpyrrolo[1,2-c]pyrimidin- 3-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-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 "2-azanyl-6-[2-fluoranyl-5-[2-(6-methylpyrrolo[1,2-c]pyrimi din-3-yl)-2-oxidanylidene-ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-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 "2-amino-6-[2-fluoro-5-[2-keto-2-(6-methylpyrrolo[1,2-c]pyr imidin-3-yl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-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/C22H22FN5O2/c1-13-6-15-9-18(25-12-28(15)11-13)19( 29)8-14-4-5-17(23)16(7-14)22(2)10-20(30)27(3)21(24)26-22/h4-7,9,11-12H,8,10H2, 1-3H3,(H2,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WMASUSWMYIEDIW-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 { 24, 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 "407.17575312" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22FN5O2" }, { 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 "CC1=CN2C=NC(=CC2=C1)C(=O)CC3=CC(=C(C=C3)F)C4(CC(=O)N(C(=N4 )N)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=CN2C=NC(=CC2=C1)C(=O)CC3=CC(=C(C=C3)F)C4(CC(=O)N(C(=N4 )N)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 { 931, 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 "407.17575312" } }, 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 } } }