PC-Compounds ::= { { id { id cid 68485811 }, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 25, 29, 13, 45, 17, 24, 15, 22, 46, 11, 12, 15, 12, 19, 16, 19, 38, 19, 21, 13, 30, 31, 14, 20, 32, 18, 21, 17, 22, 23, 33, 18, 34, 35, 36, 37, 39, 40, 41, 42, 43, 44, 25, 26, 27, 28, 47, 29, 48, 29, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 11, bottom 20, below 32, parity any, type tetrahedral }, tetrahedral { center 16, above 9, top 22, bottom 23, below 33, 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 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 107282, 10, -4 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 81282, 10, -4 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 6358, 10, -3 }, { 98602, 10, -4 }, { 9, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 84604, 10, -4 }, { 45981, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 81258, 10, -4 }, { 63509, 10, -4 }, { 94599, 10, -4 }, { 102569, 10, -4 }, { 962, 10, -2 }, { 90024, 10, -4 }, { 838, 10, -2 }, { 31951, 10, -4 }, { 112639, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { 1405, 10, -3 }, { 4405, 10, -3 }, { -4095, 10, -3 }, { 405, 10, -3 }, { -1595, 10, -3 }, { -11292, 10, -4 }, { -1595, 10, -3 }, { -16297, 10, -4 }, { -16192, 10, -4 }, { -742, 10, -4 }, { -2595, 10, -3 }, { -1095, 10, -3 }, { -3095, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { -11225, 10, -4 }, { -95, 10, -3 }, { 405, 10, -3 }, { -11158, 10, -4 }, { -2595, 10, -3 }, { 4397, 10, -4 }, { -16258, 10, -4 }, { -1225, 10, -4 }, { 1405, 10, -3 }, { 1905, 10, -3 }, { 1905, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 3405, 10, -3 }, { -31776, 10, -4 }, { -24873, 10, -4 }, { -3405, 10, -3 }, { -8104, 10, -4 }, { 1025, 10, -3 }, { -20581, 10, -4 }, { -2285, 10, -3 }, { -31319, 10, -4 }, { -22392, 10, -4 }, { 10596, 10, -4 }, { -20992, 10, -4 }, { -21023, 10, -4 }, { -1249, 10, -4 }, { 4975, 10, -4 }, { -1201, 10, -4 }, { -4405, 10, -3 }, { -14412, 10, -4 }, { 1595, 10, -3 }, { 3215, 10, -3 }, { 3215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 10, 12, 13, 14, 14, 15, 16, 17, 24, 24, 25, 26, 27, 28 }, aid2 { 12, 15, 12, 19, 19, 21, 14, 3, 18, 21, 17, 23, 18, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 611, 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 9 }, { 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 3 }, { 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 7 }, { 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 '00000371E07BB9800000000000000000000000000000000000003C40 8000000000000081C000001F00100800000C3CE19A0E3FB697C81600A802337774028288293120 A009D8A06E4CD88E3EA2C4795E877C28ACD713D8A9A78040000000000000000000000000000000 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-hydroxy-1-methyl-ethyl)amino ]-8-(2-hydroxypropyl)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-(1-hydroxypropan-2-ylamino)-8-(2 -hydroxypropyl)-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-(1-hydroxypropan-2-ylamino)-8-(2 -hydroxypropyl)pyrido[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-(1-hydroxypropan-2-ylamino)-8-(2 -hydroxypropyl)pyrido[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-(1-oxidanylpropan-2-ylamin o)-8-(2-oxidanylpropyl)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-hydroxy-1-methyl-ethyl)amino ]-8-(2-hydroxypropyl)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/C19H20F2N4O4/c1-10(9-26)23-19-22-7-12-5-16(29-15- 4-3-13(20)6-14(15)21)18(28)25(8-11(2)27)17(12)24-19/h3-7,10-11,26-27H,8-9H2,1- 2H3,(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IHSBNPPGVPOHRE-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 { 19, 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 "406.14526146" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H20F2N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(C)CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(C)CO)O" }, { 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 { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.14526146" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }