PC-Compounds ::= { { id { id cid 56643213 }, 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, 53, 54 }, element { s, f, f, f, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 28, 29, 34, 34, 34, 19, 25, 30, 32, 30, 35, 54, 35, 18, 22, 39, 17, 27, 18, 27, 24, 29, 16, 17, 18, 16, 19, 20, 36, 21, 23, 21, 37, 38, 24, 40, 41, 26, 42, 28, 26, 30, 43, 44, 45, 31, 46, 47, 48, 33, 49, 50, 51, 52, 53, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, 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, 51, 52, 53, 54 }, conformers { { x { { 83131, 10, -4 }, { 36311, 10, -4 }, { 39971, 10, -4 }, { 49971, 10, -4 }, { 43973, 10, -4 }, { 20179, 10, -4 }, { 36002, 10, -4 }, { 62292, 10, -4 }, { 53632, 10, -4 }, { 79822, 10, -4 }, { 79938, 10, -4 }, { 88999, 10, -4 }, { 9633, 10, -3 }, { 70999, 10, -4 }, { 53678, 10, -4 }, { 62338, 10, -4 }, { 70999, 10, -4 }, { 79938, 10, -4 }, { 45018, 10, -4 }, { 53678, 10, -4 }, { 62338, 10, -4 }, { 88424, 10, -4 }, { 35882, 10, -4 }, { 88309, 10, -4 }, { 34191, 10, -4 }, { 29191, 10, -4 }, { 88999, 10, -4 }, { 80151, 10, -4 }, { 9313, 10, -3 }, { 30124, 10, -4 }, { 98914, 10, -4 }, { 16111, 10, -4 }, { 6166, 10, -4 }, { 44971, 10, -4 }, { 53632, 10, -4 }, { 62338, 10, -4 }, { 48309, 10, -4 }, { 62338, 10, -4 }, { 74418, 10, -4 }, { 94517, 10, -4 }, { 90612, 10, -4 }, { 34594, 10, -4 }, { 23025, 10, -4 }, { 94356, 10, -4 }, { 74277, 10, -4 }, { 93857, 10, -4 }, { 1025, 10, -2 }, { 103972, 10, -4 }, { 15679, 10, -4 }, { 22127, 10, -4 }, { 5518, 10, -4 }, { 0, 10, 0 }, { 6814, 10, -4 }, { 67661, 10, -4 } }, y { { 13331, 10, -4 }, { 104078, 10, -4 }, { 117739, 10, -4 }, { 100418, 10, -4 }, { 4416, 10, -3 }, { 319, 10, -2 }, { 24856, 10, -4 }, { 109078, 10, -4 }, { 124078, 10, -4 }, { 4376, 10, -3 }, { 74452, 10, -4 }, { 58897, 10, -4 }, { 22689, 10, -4 }, { 59106, 10, -4 }, { 59106, 10, -4 }, { 54106, 10, -4 }, { 69106, 10, -4 }, { 53759, 10, -4 }, { 54106, 10, -4 }, { 69106, 10, -4 }, { 74106, 10, -4 }, { 3866, 10, -3 }, { 58173, 10, -4 }, { 2866, 10, -3 }, { 42081, 10, -4 }, { 50742, 10, -4 }, { 69314, 10, -4 }, { 22877, 10, -4 }, { 13215, 10, -4 }, { 32946, 10, -4 }, { 5058, 10, -4 }, { 22765, 10, -4 }, { 2172, 10, -3 }, { 109078, 10, -4 }, { 114078, 10, -4 }, { 47906, 10, -4 }, { 72206, 10, -4 }, { 80306, 10, -4 }, { 40722, 10, -4 }, { 37513, 10, -4 }, { 44461, 10, -4 }, { 64238, 10, -4 }, { 5139, 10, -3 }, { 72434, 10, -4 }, { 24861, 10, -4 }, { 1472, 10, -4 }, { 0, 10, 0 }, { 8644, 10, -4 }, { 1658, 10, -3 }, { 21265, 10, -4 }, { 27886, 10, -4 }, { 21072, 10, -4 }, { 15554, 10, -4 }, { 112178, 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 }, aid1 { 1, 1, 5, 5, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 19, 20, 23, 24, 25 }, aid2 { 28, 29, 19, 25, 17, 27, 18, 27, 24, 29, 16, 17, 18, 16, 20, 21, 23, 21, 26, 28, 26 } } } } } }, 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 { 623, 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 13 }, { 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 7 }, { 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 '00000371E07BB9804000000000000000000000000001624000003C40 00000000000000B1FE00001F04100800000C0CE5DE16B7FDF6C81648AC03A6F36C0282F8A9752A B809D8B57E6CD88D6EB2E4FDDF963D28ECC013EAE9A798FFFFFE08000200000200001000040000 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 "ethyl 5-[4-[(2-methylthiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate;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-[(2-methyl-4-thiazolyl)methylamino]-6-quinazolinyl]-2 -furancarboxylic acid ethyl ester;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 "ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxyl ate;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 "ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxyl ate;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 "ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxyl ate;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-[(2-methylthiazol-4-yl)methylamino]quinazolin-6-yl]fu ran-2-carboxylic acid ethyl ester;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/C20H18N4O3S.C2HF3O2/c1-3-26-20(25)18-7-6-17(27-18 )13-4-5-16-15(8-13)19(23-11-22-16)21-9-14-10-28-12(2)24-14;3-2(4,5)1(6)7/h4-8, 10-11H,3,9H2,1-2H3,(H,21,22,23);(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 "UKCALWNCLPWCIB-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 "508.10282538" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H19F3N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NCC4=CSC(=N4)C.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 "CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NCC4=CSC(=N4)C.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 { 156, 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 "508.10282538" } }, count { heavy-atom 35, 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 } } }