PC-Compounds ::= { { id { id cid 69428319 }, 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 }, element { f, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 17, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 11, 24, 28, 21, 23, 20, 10, 15, 36, 15, 16, 16, 20, 22, 15, 18, 11, 12, 13, 14, 29, 30, 31, 32, 33, 34, 35, 37, 38, 39, 17, 18, 19, 40, 21, 41, 21, 42, 43, 44, 24, 25, 26, 27, 45, 28, 46, 28, 47 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 10, bottom 14, below 29, 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 }, conformers { { x { { 107282, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 81282, 10, -4 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 98641, 10, -4 }, { 94928, 10, -4 }, { 84995, 10, -4 }, { 9868, 10, -3 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 98617, 10, -4 }, { 89547, 10, -4 }, { 98007, 10, -4 }, { 100309, 10, -4 }, { 90376, 10, -4 }, { 81916, 10, -4 }, { 79614, 10, -4 }, { 81258, 10, -4 }, { 104879, 10, -4 }, { 98703, 10, -4 }, { 9248, 10, -3 }, { 63509, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { -20342, 10, -4 }, { 5, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { -25242, 10, -4 }, { -25347, 10, -4 }, { -25, 10, -1 }, { -9792, 10, -4 }, { -20275, 10, -4 }, { -15308, 10, -4 }, { -28954, 10, -4 }, { -11596, 10, -4 }, { -5308, 10, -4 }, { -20208, 10, -4 }, { -2, 10, 0 }, { -1, 10, 0 }, { -4653, 10, -4 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -35, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -21508, 10, -4 }, { -32034, 10, -4 }, { -34336, 10, -4 }, { -25875, 10, -4 }, { -8516, 10, -4 }, { -6214, 10, -4 }, { -14675, 10, -4 }, { -31441, 10, -4 }, { -5332, 10, -4 }, { 892, 10, -4 }, { -5285, 10, -4 }, { 1546, 10, -4 }, { 12, 10, -2 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 69, 10, -2 }, { 231, 10, -2 }, { 231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 11, 16, 17, 17, 19, 20, 23, 23, 24, 25, 26, 27 }, aid2 { 15, 16, 16, 20, 15, 18, 1, 17, 18, 19, 21, 21, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 618, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB1800000000000000000000000000000000000003C40 8000000000000081C000001F00100000000C8CC19A0C3FB697C81400A802337774028288293120 A009D8206E4CD88E2EA2C4795E873C28ACD713D8A9A78040000800000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(2,4-difluorophenoxy)-2-[(2-fluoro-1,1-dimethyl-propyl)a mino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(2,4-difluorophenoxy)-2-[(3-fluoro-2-methylbutan-2-yl)am ino]-8-methyl-7-pyrido[2,3-d]pyrimidinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(2,4-difluorophenoxy)-2-[(3-fluoro-2-methylbutan-2-yl)am ino]-8-methylpyrido[2,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(2,4-difluorophenoxy)-2-[(3-fluoro-2-methylbutan-2-yl)am ino]-8-methylpyrido[2,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-[2,4-bis(fluoranyl)phenoxy]-2-[(3-fluoranyl-2-methyl-but an-2-yl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(2,4-difluorophenoxy)-2-[(2-fluoro-1,1-dimethyl-propyl)a mino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H19F3N4O2/c1-10(20)19(2,3)25-18-23-9-11-7-15(1 7(27)26(4)16(11)24-18)28-14-6-5-12(21)8-13(14)22/h5-10H,1-4H3,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DCQPINQMIGNDRZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 38, 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 "392.14601035" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H19F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(C)(C)NC1=NC=C2C=C(C(=O)N(C2=N1)C)OC3=C(C=C(C=C3)F)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(C)(C)NC1=NC=C2C=C(C(=O)N(C2=N1)C)OC3=C(C=C(C=C3)F)F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 674, 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 "392.14601035" } }, count { heavy-atom 28, 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 } } }