PC-Compounds ::= { { id { id cid 68453095 }, 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, f, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 22, 24, 18, 46, 20, 10, 14, 37, 15, 17, 20, 14, 15, 14, 19, 11, 12, 30, 13, 31, 32, 13, 33, 34, 35, 36, 16, 19, 21, 18, 38, 39, 23, 40, 41, 22, 22, 42, 43, 44, 45, 25, 26, 27, 28, 47, 29, 48, 29, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 4, top 17, bottom 23, below 40, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81282, 10, -4 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 99611, 10, -4 }, { 92587, 10, -4 }, { 102236, 10, -4 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 85057, 10, -4 }, { 97983, 10, -4 }, { 105593, 10, -4 }, { 94215, 10, -4 }, { 86604, 10, -4 }, { 108219, 10, -4 }, { 103864, 10, -4 }, { 81258, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 63509, 10, -4 }, { 45981, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 31951, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { 1405, 10, -3 }, { 4405, 10, -3 }, { 405, 10, -3 }, { -4095, 10, -3 }, { -1595, 10, -3 }, { -16192, 10, -4 }, { -1595, 10, -3 }, { -16297, 10, -4 }, { -742, 10, -4 }, { -11225, 10, -4 }, { -1385, 10, -3 }, { -1576, 10, -4 }, { -4201, 10, -4 }, { -11158, 10, -4 }, { -1095, 10, -3 }, { -95, 10, -3 }, { -2595, 10, -3 }, { -3095, 10, -3 }, { 4397, 10, -4 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -2595, 10, -3 }, { 1405, 10, -3 }, { 1905, 10, -3 }, { 1905, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 3405, 10, -3 }, { -7432, 10, -4 }, { -19833, 10, -4 }, { -15478, 10, -4 }, { 4407, 10, -4 }, { 52, 10, -4 }, { -5829, 10, -4 }, { 1781, 10, -4 }, { -22392, 10, -4 }, { -31776, 10, -4 }, { -24873, 10, -4 }, { -3405, 10, -3 }, { 10596, 10, -4 }, { 1025, 10, -3 }, { -20581, 10, -4 }, { -2285, 10, -3 }, { -31319, 10, -4 }, { -4405, 10, -3 }, { 1595, 10, -3 }, { 3215, 10, -3 }, { 3215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 15, 16, 16, 18, 20, 21, 24, 24, 25, 26, 27, 28 }, aid2 { 15, 20, 14, 15, 14, 19, 16, 19, 21, 4, 22, 22, 25, 26, 27, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 633, 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 8 }, { 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 2 }, { 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 6 }, { 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 '00000371E07BB1800000000000000000000000006000000000003C40 8000000000000081C000001F00100800000C3CE19A0E3FB697C81600A802337774028288293120 A009D8A06E4CD88E3EA2C4F95E873C28ACD713D8A9A78040000000000000000000000000000000 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-(cyclobutylamino)-6-(2,4-difluorophenoxy)-8-(2-hydroxypr opyl)pyrido[2,3-d]pyrimidin-7-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-(cyclobutylamino)-6-(2,4-difluorophenoxy)-8-(2-hydroxypr opyl)-7-pyrido[2,3-d]pyrimidinone" }, { 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-(cyclobutylamino)-6-(2,4-difluorophenoxy)-8-(2-hydroxypr opyl)pyrido[2,3-d]pyrimidin-7-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-(cyclobutylamino)-6-(2,4-difluorophenoxy)-8-(2-hydroxypr opyl)pyrido[2,3-d]pyrimidin-7-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 "6-[2,4-bis(fluoranyl)phenoxy]-2-(cyclobutylamino)-8-(2-oxi danylpropyl)pyrido[2,3-d]pyrimidin-7-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-(cyclobutylamino)-6-(2,4-difluorophenoxy)-8-(2-hydroxypr opyl)pyrido[2,3-d]pyrimidin-7-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/C20H20F2N4O3/c1-11(27)10-26-18-12(9-23-20(25-18)2 4-14-3-2-4-14)7-17(19(26)28)29-16-6-5-13(21)8-15(16)22/h5-9,11,14,27H,2-4,10H2 ,1H3,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HEQSMGAMXUXSPB-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 { 3, 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 "402.15034684" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20F2N4O3" }, { 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC4CCC4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC4CCC4)O" }, { 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 { 876, 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 "402.15034684" } }, 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 } } }