PC-Compounds ::= { { id { id cid 1565031 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 11, 12, 7, 8, 9, 28, 13, 14, 43, 14, 17, 16, 17, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 41, 42, 15, 16, 18, 19, 20, 21, 44, 22, 45, 23, 24, 22, 46, 47, 25, 26, 48, 27, 49, 27, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, 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, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 72641, 10, -4 }, { 53981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 53981, 10, -4 }, { 68981, 10, -4 }, { 55321, 10, -4 }, { 48981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 55058, 10, -4 }, { 48155, 10, -4 }, { 7373, 10, -3 }, { 7373, 10, -3 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 44231, 10, -4 }, { 44231, 10, -4 }, { 62904, 10, -4 }, { 69807, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { 1616, 10, -3 }, { -4616, 10, -3 }, { -2884, 10, -3 }, { 116, 10, -3 }, { 1616, 10, -3 }, { 3116, 10, -3 }, { -1884, 10, -3 }, { -2884, 10, -3 }, { -375, 10, -2 }, { -1384, 10, -3 }, { -375, 10, -2 }, { -4616, 10, -3 }, { -384, 10, -3 }, { 1116, 10, -3 }, { 1616, 10, -3 }, { 2616, 10, -3 }, { 2616, 10, -3 }, { 10814, 10, -4 }, { 31507, 10, -4 }, { 3116, 10, -3 }, { 15952, 10, -4 }, { 26368, 10, -4 }, { 2616, 10, -3 }, { 4116, 10, -3 }, { 3116, 10, -3 }, { 4616, 10, -3 }, { 4116, 10, -3 }, { -2384, 10, -3 }, { -19916, 10, -4 }, { -13014, 10, -4 }, { -22734, 10, -4 }, { -26719, 10, -4 }, { -41485, 10, -4 }, { -33515, 10, -4 }, { -12763, 10, -4 }, { -19666, 10, -4 }, { -33515, 10, -4 }, { -41485, 10, -4 }, { -52266, 10, -4 }, { -48281, 10, -4 }, { -4916, 10, -4 }, { 1986, 10, -4 }, { -194, 10, -3 }, { 4614, 10, -4 }, { 37706, 10, -4 }, { 12831, 10, -4 }, { 29489, 10, -4 }, { 4426, 10, -3 }, { 2806, 10, -3 }, { 5236, 10, -3 }, { 4426, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 14, 15, 15, 16, 18, 19, 20, 20, 21, 23, 24, 25, 26 }, aid2 { 14, 17, 16, 17, 15, 16, 18, 19, 21, 22, 23, 24, 22, 25, 26, 27, 27 } } } } } }, charge 1, 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 { 448, 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 5 }, { 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 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 '00000371E07BA1000000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C08E19F0E31F0F7C81400A003266264008280292102 A00998A03864988A28A2C0D9D1872408689002D8C8271080000E00000000000200000000000000 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 "2-(2-fluorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinazo lin-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-fluorophenyl)-N-[3-(4-morpholin-4-iumyl)propyl]-4-qui nazolinamine" }, { 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-fluorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl) quinazolin-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-fluorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinazo lin-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-fluorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinazo lin-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-fluorophenyl)quinazolin-4-yl]-(3-morpholin-4-ium-4-y lpropyl)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/C21H23FN4O/c22-18-8-3-1-6-16(18)21-24-19-9-4-2-7- 17(19)20(25-21)23-10-5-11-26-12-14-27-15-13-26/h1-4,6-9H,5,10-15H2,(H,23,24,25 )/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PIRZAMYJPZQUGW-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "367.19341456" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24FN4O+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCC[NH+]1CCCNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCC[NH+]1CCCNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4F" }, { 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 { 515, 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 "367.19341456" } }, count { heavy-atom 27, 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 } } }