PC-Compounds ::= { { id { id cid 56643210 }, 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 }, element { f, f, f, o, o, o, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 30, 31 }, aid2 { 31, 31, 31, 18, 23, 21, 26, 29, 49, 32, 50, 32, 14, 17, 36, 14, 27, 16, 27, 14, 15, 16, 15, 18, 19, 33, 20, 21, 34, 35, 22, 20, 37, 38, 24, 25, 39, 25, 29, 28, 40, 41, 28, 30, 43, 42, 44, 45, 46, 47, 48, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 41143, 10, -4 }, { 27483, 10, -4 }, { 31143, 10, -4 }, { 26316, 10, -4 }, { 78674, 10, -4 }, { 2522, 10, -4 }, { 53463, 10, -4 }, { 44803, 10, -4 }, { 62166, 10, -4 }, { 71342, 10, -4 }, { 62281, 10, -4 }, { 53342, 10, -4 }, { 36021, 10, -4 }, { 62281, 10, -4 }, { 44682, 10, -4 }, { 53342, 10, -4 }, { 70768, 10, -4 }, { 27361, 10, -4 }, { 36021, 10, -4 }, { 44682, 10, -4 }, { 70652, 10, -4 }, { 18226, 10, -4 }, { 16534, 10, -4 }, { 62494, 10, -4 }, { 11534, 10, -4 }, { 75474, 10, -4 }, { 71342, 10, -4 }, { 65474, 10, -4 }, { 12467, 10, -4 }, { 81258, 10, -4 }, { 36143, 10, -4 }, { 44803, 10, -4 }, { 44682, 10, -4 }, { 7686, 10, -3 }, { 72955, 10, -4 }, { 56761, 10, -4 }, { 30652, 10, -4 }, { 44682, 10, -4 }, { 16937, 10, -4 }, { 5662, 10, -3 }, { 5368, 10, -4 }, { 61772, 10, -4 }, { 76699, 10, -4 }, { 12034, 10, -4 }, { 18483, 10, -4 }, { 762, 10, -2 }, { 84843, 10, -4 }, { 86315, 10, -4 }, { 0, 10, 0 }, { 58833, 10, -4 } }, y { { 0, 10, 0 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 87943, 10, -4 }, { 66472, 10, -4 }, { 75683, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 87542, 10, -4 }, { 10268, 10, -3 }, { 118235, 10, -4 }, { 102888, 10, -4 }, { 102888, 10, -4 }, { 97542, 10, -4 }, { 97888, 10, -4 }, { 112888, 10, -4 }, { 82442, 10, -4 }, { 97888, 10, -4 }, { 112888, 10, -4 }, { 117888, 10, -4 }, { 72443, 10, -4 }, { 101956, 10, -4 }, { 85864, 10, -4 }, { 66659, 10, -4 }, { 94524, 10, -4 }, { 56998, 10, -4 }, { 113096, 10, -4 }, { 57114, 10, -4 }, { 76728, 10, -4 }, { 4884, 10, -3 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 91688, 10, -4 }, { 81295, 10, -4 }, { 88244, 10, -4 }, { 84505, 10, -4 }, { 115988, 10, -4 }, { 124088, 10, -4 }, { 10802, 10, -3 }, { 68643, 10, -4 }, { 95172, 10, -4 }, { 5214, 10, -3 }, { 116217, 10, -4 }, { 70544, 10, -4 }, { 75229, 10, -4 }, { 45254, 10, -4 }, { 43783, 10, -4 }, { 52426, 10, -4 }, { 70019, 10, -4 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 10, 10, 11, 11, 12, 12, 12, 13, 13, 16, 18, 19, 21, 22, 23, 24, 26 }, aid2 { 18, 23, 21, 26, 14, 27, 16, 27, 14, 15, 16, 15, 19, 20, 22, 20, 24, 25, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 522, 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 11 }, { 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 3 }, { 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 5 }, { 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 '00000371E07B39800000000000000000000000000001224000003C40 00000000000000B1FE00001F00100800000C0CE19E1637FCF6C81640A803A6F36C028288293522 A009D8A1FE6CD88F3EB2C4FDFB877D28ECC013DBF9A798FDF79E08000200000200001000040000 040000000000000000'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-[4-[(5-methyl-2-furyl)methylamino]quinazolin-6-yl]-2-fu ryl]methanol;2,2,2-trifluoroacetic acid" }, { 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-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2- furanyl]methanol;2,2,2-trifluoroacetic acid" }, { 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-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]fur an-2-yl]methanol;2,2,2-trifluoroacetic acid" }, { 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-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]fur an-2-yl]methanol;2,2,2-trifluoroacetic acid" }, { 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-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]fur an-2-yl]methanol;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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-[4-[(5-methyl-2-furyl)methylamino]quinazolin-6-yl]-2-fu ryl]methanol;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H17N3O3.C2HF3O2/c1-12-2-4-14(24-12)9-20-19-16- 8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18;3-2(4,5)1(6)7/h2-8,11,23H,9-1 0H2,1H3,(H,20,21,22);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FVSFJMRNUIYTDP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.11985517" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18F3N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CO.C(=O)(C(F )(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CO.C(=O)(C(F )(F)F)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 { 122, 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 "449.11985517" } }, count { heavy-atom 32, 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 2, tautomers -1 } } }