PC-Compounds ::= { { id { id cid 69315060 }, 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, 53 }, element { 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, c, c, h, h, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 21, 24, 18, 11, 15, 18, 9, 16, 33, 15, 16, 16, 23, 10, 12, 30, 13, 14, 31, 19, 20, 32, 34, 35, 36, 37, 38, 39, 40, 41, 42, 17, 22, 23, 21, 43, 44, 45, 46, 47, 48, 22, 49, 50, 25, 26, 27, 28, 51, 29, 52, 29, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 30, 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, 53 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81282, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 98602, 10, -4 }, { 45981, 10, -4 }, { 9, 10, 0 }, { 107282, 10, -4 }, { 98564, 10, -4 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 84604, 10, -4 }, { 98626, 10, -4 }, { 45981, 10, -4 }, { 81258, 10, -4 }, { 962, 10, -2 }, { 90024, 10, -4 }, { 838, 10, -2 }, { 110361, 10, -4 }, { 112663, 10, -4 }, { 104203, 10, -4 }, { 92364, 10, -4 }, { 9854, 10, -3 }, { 104764, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 45981, 10, -4 }, { 63509, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { 75, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -22742, 10, -4 }, { -22847, 10, -4 }, { -7292, 10, -4 }, { -17775, 10, -4 }, { -22808, 10, -4 }, { -325, 10, -2 }, { -7775, 10, -4 }, { -17842, 10, -4 }, { -32808, 10, -4 }, { -175, 10, -2 }, { -17708, 10, -4 }, { -75, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -2153, 10, -4 }, { 75, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { -14654, 10, -4 }, { -16608, 10, -4 }, { -387, 10, -2 }, { -28941, 10, -4 }, { -7799, 10, -4 }, { -1575, 10, -4 }, { -7751, 10, -4 }, { -23223, 10, -4 }, { -14762, 10, -4 }, { -1246, 10, -3 }, { -32784, 10, -4 }, { -39008, 10, -4 }, { -32832, 10, -4 }, { -32131, 10, -4 }, { -406, 10, -2 }, { -42869, 10, -4 }, { -42869, 10, -4 }, { -406, 10, -2 }, { -32131, 10, -4 }, { 37, 10, -2 }, { 4046, 10, -4 }, { 94, 10, -2 }, { 256, 10, -2 }, { 256, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 15, 17, 17, 18, 21, 24, 24, 25, 26, 27, 28 }, aid2 { 15, 18, 15, 16, 16, 23, 12, 17, 22, 23, 21, 22, 25, 26, 27, 28, 29, 29 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 616, 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 7 }, { 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 6 }, { 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 8000000000000081C000001F00100000000D2CC19A0C3FB697C81400A802337774028288293120 A009D8A06E4CD88E2EA2C4795E873C28ACD713D8A9A78040000800000000000000000000000000 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-(1,2-dimethylpropylamino)-8-isop ropyl-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-methylbutan-2-ylamino)-8-prop an-2-yl-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-methylbutan-2-ylamino)-8-prop an-2-ylpyrido[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-methylbutan-2-ylamino)-8-prop an-2-ylpyrido[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-methylbutan-2-ylamino)- 8-propan-2-yl-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-(1,2-dimethylpropylamino)-8-isop ropyl-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/C21H24F2N4O2/c1-11(2)13(5)25-21-24-10-14-8-18(20( 28)27(12(3)4)19(14)26-21)29-17-7-6-15(22)9-16(17)23/h6-13H,1-5H3,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JCNOEAIXESULRP-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.18673235" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H24F2N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.4" }, { 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(C)C)OC3=C(C=C(C=C3)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(C)C)OC3=C(C=C(C=C3)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 "402.18673235" } }, count { heavy-atom 29, 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 } } }