PC-Compounds ::= { { id { id cid 49771550 }, 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 }, element { f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 11, 22, 9, 12, 12, 14, 26, 12, 13, 8, 9, 23, 24, 10, 11, 13, 15, 16, 25, 18, 19, 17, 27, 17, 28, 29, 20, 30, 21, 31, 22, 32, 22, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 100656, 10, -4 }, { 47026, 10, -4 }, { 60875, 10, -4 }, { 61808, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 56808, 10, -4 }, { 55116, 10, -4 }, { 7082, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 76698, 10, -4 }, { 74888, 10, -4 }, { 86643, 10, -4 }, { 84833, 10, -4 }, { 9071, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56405, 10, -4 }, { 57231, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 74176, 10, -4 }, { 71243, 10, -4 }, { 90287, 10, -4 }, { 87354, 10, -4 } }, y { { -13693, 10, -4 }, { -13693, 10, -4 }, { 26648, 10, -4 }, { 11252, 10, -4 }, { 22467, 10, -4 }, { 4671, 10, -4 }, { -3693, 10, -4 }, { -13693, 10, -4 }, { 1307, 10, -4 }, { -18693, 10, -4 }, { -18693, 10, -4 }, { 13331, 10, -4 }, { -276, 10, -3 }, { 23512, 10, -4 }, { -28693, 10, -4 }, { -28693, 10, -4 }, { -33693, 10, -4 }, { 15422, 10, -4 }, { 32648, 10, -4 }, { 16467, 10, -4 }, { 33693, 10, -4 }, { 25603, 10, -4 }, { 2133, 10, -4 }, { -477, 10, -3 }, { -8825, 10, -4 }, { 27483, 10, -4 }, { -31793, 10, -4 }, { -31793, 10, -4 }, { -39893, 10, -4 }, { 9758, 10, -4 }, { 37664, 10, -4 }, { 11451, 10, -4 }, { 39357, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 8, 8, 9, 10, 11, 14, 14, 15, 16, 18, 19, 20, 21 }, aid2 { 9, 12, 12, 13, 10, 11, 13, 15, 16, 18, 19, 17, 17, 20, 21, 22, 22 } } } } } }, 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 { 342, 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 6 }, { 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 4 }, { 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 '00000371C07B21800000000000000000000000000001600000003060 0000000000000001D000001F00100000000C0CC19A0C3DD492C81440A802B47774048288293B42 2009D801AB64898E2032C09DB18D20086CD60358C82798C8A08E00000000000000000000000000 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 "5-[(2,6-difluorophenyl)methyl]-N-(4-fluorophenyl)oxazol-2- 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 "5-[(2,6-difluorophenyl)methyl]-N-(4-fluorophenyl)-2-oxazol amine" }, { 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 "5-[(2,6-difluorophenyl)methyl]-N-(4-fluorophenyl)-1 ,3-oxazol-2-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 "5-[(2,6-difluorophenyl)methyl]-N-(4-fluorophenyl)-1,3-oxaz ol-2-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 "5-[[2,6-bis(fluoranyl)phenyl]methyl]-N-(4-fluorophenyl)-1, 3-oxazol-2-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 "[5-(2,6-difluorobenzyl)oxazol-2-yl]-(4-fluorophenyl)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/C16H11F3N2O/c17-10-4-6-11(7-5-10)21-16-20-9-12(22 -16)8-13-14(18)2-1-3-15(13)19/h1-7,9H,8H2,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BCUIHJUFSGBJGI-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 { 45, 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 "304.08234746" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11F3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "304.27" }, { 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)F)CC2=CN=C(O2)NC3=CC=C(C=C3)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)F)CC2=CN=C(O2)NC3=CC=C(C=C3)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 { 381, 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 "304.08234746" } }, count { heavy-atom 22, 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 } } }