PC-Compounds ::= { { id { id cid 69374203 }, 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 { i, 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, c, 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, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 24, 27, 31, 14, 48, 19, 26, 16, 24, 49, 12, 13, 16, 17, 18, 24, 13, 18, 18, 22, 14, 32, 33, 15, 23, 34, 20, 22, 19, 21, 35, 36, 20, 37, 25, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 27, 28, 29, 30, 50, 31, 51, 31, 52 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 12, bottom 23, below 34, parity any, type tetrahedral }, tetrahedral { center 24, above 1, top 7, bottom 9, below 44, 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 { { 9, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 98602, 10, -4 }, { 45981, 10, -4 }, { 81282, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 81244, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89884, 10, -4 }, { 6358, 10, -3 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 89846, 10, -4 }, { 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 }, { 75142, 10, -4 }, { 791, 10, -2 }, { 45981, 10, -4 }, { 95986, 10, -4 }, { 92027, 10, -4 }, { 63509, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 89938, 10, -4 }, { 83646, 10, -4 }, { 89822, 10, -4 }, { 96046, 10, -4 }, { 31951, 10, -4 }, { 103984, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { -1225, 10, -4 }, { 1405, 10, -3 }, { 4405, 10, -3 }, { -4095, 10, -3 }, { 405, 10, -3 }, { -1595, 10, -3 }, { -16258, 10, -4 }, { -1595, 10, -3 }, { -16192, 10, -4 }, { -16297, 10, -4 }, { -742, 10, -4 }, { -2595, 10, -3 }, { -1095, 10, -3 }, { -3095, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { -26191, 10, -4 }, { -11158, 10, -4 }, { -95, 10, -3 }, { 405, 10, -3 }, { -31225, 10, -4 }, { 4397, 10, -4 }, { -2595, 10, -3 }, { -11225, 10, -4 }, { -41225, 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 }, { -25091, 10, -4 }, { -32009, 10, -4 }, { 1025, 10, -3 }, { -32325, 10, -4 }, { -25407, 10, -4 }, { 10596, 10, -4 }, { -20581, 10, -4 }, { -2285, 10, -3 }, { -31319, 10, -4 }, { -17425, 10, -4 }, { -41201, 10, -4 }, { -47425, 10, -4 }, { -41249, 10, -4 }, { -4405, 10, -3 }, { -13179, 10, -4 }, { 1595, 10, -3 }, { 3215, 10, -3 }, { 3215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 11, 11, 13, 14, 15, 15, 16, 19, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 13, 16, 13, 18, 18, 22, 15, 4, 20, 22, 19, 20, 7, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 661, 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 9 }, { 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 8 }, { 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 '00000371E07BB9800002000000000000000000000000000000003C40 8000000000000081C000001F00200800000C14E19A0E3FB697081600A802337774028288293120 A009D8206E4CD88E3EA2C4795E873C28ACC713D8A9A78040000000000000000000000000000000 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 "6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propyl-am ino]-8-(2-hydroxypropyl)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 "6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylami no]-8-(2-hydroxypropyl)-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 "6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylami no]-8-(2-hydroxypropyl)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 "6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylami no]-8-(2-hydroxypropyl)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-[[iodanyl(oxidanyl)methyl] -propyl-amino]-8-(2-oxidanylpropyl)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 "6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propyl-am ino]-8-(2-hydroxypropyl)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/C20H21F2IN4O4/c1-3-6-26(19(23)30)20-24-9-12-7-16( 31-15-5-4-13(21)8-14(15)22)18(29)27(10-11(2)28)17(12)25-20/h4-5,7-9,11,19,28,3 0H,3,6,10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IYFCDYAQJMLKJZ-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 { 34, 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 "546.05756" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21F2IN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "546.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN(C1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F)C( O)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN(C1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F)C( O)I" }, { 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 { 99, 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 "546.05756" } }, count { heavy-atom 31, 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 } } }