PC-Compounds ::= { { id { id cid 60167918 }, 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 }, element { f, f, f, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 23, 24, 24, 10, 16, 32, 8, 13, 28, 16, 20, 20, 27, 9, 29, 11, 30, 31, 14, 15, 17, 20, 21, 18, 19, 18, 33, 19, 34, 23, 22, 24, 35, 36, 25, 37, 26, 38, 27, 39, 26, 40, 41, 42, 29, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, 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 }, conformers { { x { { 79128, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 79128, 10, -4 }, { 35827, 10, -4 }, { 96448, 10, -4 }, { 105109, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 113769, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 87788, 10, -4 }, { 113769, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 105109, 10, -4 }, { 122429, 10, -4 }, { 122429, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 13109, 10, -3 }, { 13109, 10, -3 }, { 96448, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 74453, 10, -4 }, { 66482, 10, -4 }, { 79128, 10, -4 }, { 67177, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 39118, 10, -4 }, { 122429, 10, -4 }, { 122429, 10, -4 }, { 110478, 10, -4 }, { 136459, 10, -4 }, { 136459, 10, -4 }, { 96448, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 } }, y { { 23512, 10, -4 }, { -21488, 10, -4 }, { -6488, 10, -4 }, { 3512, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { 18512, 10, -4 }, { -742, 10, -3 }, { -14852, 10, -4 }, { 8512, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { -6488, 10, -4 }, { -6488, 10, -4 }, { 8512, 10, -4 }, { 8512, 10, -4 }, { -6488, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { 8512, 10, -4 }, { 8512, 10, -4 }, { -11488, 10, -4 }, { 18512, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { -6488, 10, -4 }, { 23512, 10, -4 }, { -21433, 10, -4 }, { -23512, 10, -4 }, { 13262, 10, -4 }, { 13262, 10, -4 }, { -2688, 10, -4 }, { -9588, 10, -4 }, { 14712, 10, -4 }, { -17688, 10, -4 }, { 6612, 10, -4 }, { 14712, 10, -4 }, { -17688, 10, -4 }, { -14588, 10, -4 }, { 6612, 10, -4 }, { -9588, 10, -4 }, { 29712, 10, -4 }, { -25582, 10, -4 }, { -29176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 21, 22, 23, 25, 28 }, aid2 { 8, 28, 16, 20, 20, 27, 9, 29, 14, 15, 17, 21, 18, 19, 18, 19, 23, 22, 25, 26, 27, 26, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 505, 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 1 }, { 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 '00000371C07B81800000000000000000000000000001600000003C60 8000000000000001F400001D00180000000C08C11B1C3DF096C81000A2023667640082842D3192 A019D8A03874988868E2C0D9D1942408688002C8C8271080800E88000000001000001000000000 200000000000000000'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-[2-(difluoromethyl)phenyl]-5-fluoro-N-[[4-(triazol-1-yl) phenyl]methyl]pyrimidin-4-amine" }, { 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-[2-(difluoromethyl)phenyl]-5-fluoro-N-[[4-(1-triazolyl)p henyl]methyl]-4-pyrimidinamine" }, { 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-[2-(difluoromethyl)phenyl]-5-fluoro-N-[[4-(triazo l-1-yl)phenyl]methyl]pyrimidin-4-amine" }, { 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-[2-(difluoromethyl)phenyl]-5-fluoro-N-[[4-(triazol-1-yl) phenyl]methyl]pyrimidin-4-amine" }, { 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 "2-[2-[bis(fluoranyl)methyl]phenyl]-5-fluoranyl-N-[[4-(1,2, 3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine" }, { 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-[2-(difluoromethyl)phenyl]-5-fluoro-pyrimidin-4-yl]-[4- (triazol-1-yl)benzyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H15F3N6/c21-17-12-25-19(16-4-2-1-3-15(16)18(22 )23)27-20(17)24-11-13-5-7-14(8-6-13)29-10-9-26-28-29/h1-10,12,18H,11H2,(H,24,2 5,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CTXYZISUYVNDGT-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 { 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 "396.13102899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15F3N6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C2=NC=C(C(=N2)NCC3=CC=C(C=C3)N4C=CN=N4)F)C(F )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C2=NC=C(C(=N2)NCC3=CC=C(C=C3)N4C=CN=N4)F)C(F )F" }, { 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 { 685, 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 "396.13102899" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }