PC-Compounds ::= { { id { id cid 56643211 }, 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 }, element { f, f, f, 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, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 29, 30 }, aid2 { 30, 30, 30, 20, 26, 21, 24, 31, 49, 31, 14, 17, 36, 14, 27, 16, 27, 13, 14, 16, 13, 15, 18, 32, 20, 22, 19, 21, 33, 34, 19, 35, 37, 25, 23, 26, 38, 28, 39, 28, 29, 40, 41, 42, 43, 44, 45, 46, 47, 48, 31 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { 38459, 10, -4 }, { 24798, 10, -4 }, { 28459, 10, -4 }, { 11166, 10, -4 }, { 73305, 10, -4 }, { 50779, 10, -4 }, { 42119, 10, -4 }, { 56797, 10, -4 }, { 65974, 10, -4 }, { 56913, 10, -4 }, { 47974, 10, -4 }, { 30653, 10, -4 }, { 39313, 10, -4 }, { 56913, 10, -4 }, { 21993, 10, -4 }, { 47974, 10, -4 }, { 65399, 10, -4 }, { 30653, 10, -4 }, { 39313, 10, -4 }, { 20948, 10, -4 }, { 65284, 10, -4 }, { 12857, 10, -4 }, { 57126, 10, -4 }, { 70105, 10, -4 }, { 28379, 10, -4 }, { 6166, 10, -4 }, { 65974, 10, -4 }, { 60106, 10, -4 }, { 75889, 10, -4 }, { 33459, 10, -4 }, { 42119, 10, -4 }, { 39313, 10, -4 }, { 71492, 10, -4 }, { 67587, 10, -4 }, { 25284, 10, -4 }, { 51392, 10, -4 }, { 39313, 10, -4 }, { 11568, 10, -4 }, { 51252, 10, -4 }, { 2423, 10, -3 }, { 32986, 10, -4 }, { 32528, 10, -4 }, { 0, 10, 0 }, { 71331, 10, -4 }, { 56404, 10, -4 }, { 70832, 10, -4 }, { 79475, 10, -4 }, { 80947, 10, -4 }, { 56148, 10, -4 } }, y { { 0, 10, 0 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 85868, 10, -4 }, { 66476, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 87546, 10, -4 }, { 102684, 10, -4 }, { 118239, 10, -4 }, { 102892, 10, -4 }, { 102892, 10, -4 }, { 97892, 10, -4 }, { 97545, 10, -4 }, { 97892, 10, -4 }, { 112892, 10, -4 }, { 82446, 10, -4 }, { 112892, 10, -4 }, { 117892, 10, -4 }, { 87947, 10, -4 }, { 72447, 10, -4 }, { 101959, 10, -4 }, { 66663, 10, -4 }, { 57002, 10, -4 }, { 81256, 10, -4 }, { 94528, 10, -4 }, { 1131, 10, -2 }, { 57117, 10, -4 }, { 48844, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 91692, 10, -4 }, { 81299, 10, -4 }, { 88247, 10, -4 }, { 115992, 10, -4 }, { 84508, 10, -4 }, { 124092, 10, -4 }, { 108024, 10, -4 }, { 68647, 10, -4 }, { 76648, 10, -4 }, { 77107, 10, -4 }, { 85863, 10, -4 }, { 95176, 10, -4 }, { 116221, 10, -4 }, { 52144, 10, -4 }, { 45258, 10, -4 }, { 43786, 10, -4 }, { 5243, 10, -3 }, { 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, 9, 9, 10, 10, 11, 11, 11, 12, 12, 15, 15, 16, 18, 21, 22, 23, 24 }, aid2 { 20, 26, 21, 24, 14, 27, 16, 27, 13, 14, 16, 13, 18, 20, 22, 19, 19, 23, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 10 }, { 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 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 '00000371E07B39800000000000000000000000000001224000003C40 00000000000000B1FE00001F00100800000C0CE19E1637FCF6C81640A803AEF3EC008288293522 A009D8A1BE6CD88E2EB2C4FDFB873D28ECC013D8E9A798D9F28E88000200000200001000040000 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 "6-(2-methyl-3-furyl)-N-[(5-methyl-2-furyl)methyl]quinazoli n-4-amine;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 "6-(2-methyl-3-furanyl)-N-[(5-methyl-2-furanyl)methyl]-4-qu inazolinamine;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 "6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methy l]quinazolin-4-amine;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 "6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quina zolin-4-amine;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 "6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quina zolin-4-amine;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-methyl-2-furyl)methyl-[6-(2-methyl-3-furyl)quinazolin-4 -yl]amine;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/C19H17N3O2.C2HF3O2/c1-12-3-5-15(24-12)10-20-19-17 -9-14(16-7-8-23-13(16)2)4-6-18(17)21-11-22-19;3-2(4,5)1(6)7/h3-9,11H,10H2,1-2H 3,(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 "MYINLBSSVUPAPJ-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 "433.12494055" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.4" }, { 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=C(OC=C4)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 "CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(OC=C4)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 { 101, 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 "433.12494055" } }, count { heavy-atom 31, 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 } } }