PC-Compounds ::= { { id { id cid 66901658 }, 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 { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 10, 11, 19, 27, 7, 8, 9, 12, 13, 40, 13, 17, 15, 17, 10, 28, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 38, 39, 14, 15, 16, 18, 19, 41, 20, 21, 42, 21, 22, 23, 43, 24, 44, 25, 45, 26, 46, 26, 47, 48, 49, 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, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 98622, 10, -4 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 75195, 10, -4 }, { 79181, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 58611, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -35, 10, -1 }, { 4758, 10, -4 }, { -25, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 4653, 10, -4 }, { 2, 10, 0 }, { 25347, 10, -4 }, { 9792, 10, -4 }, { 25, 10, -1 }, { 20208, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 9725, 10, -4 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -81, 10, -2 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { 23329, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 }, { 15106, 10, -4 }, { 12804, 10, -4 }, { 4344, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 13, 14, 14, 15, 16, 18, 19, 20, 20, 22, 23, 24, 25 }, aid2 { 13, 17, 15, 17, 14, 15, 16, 18, 19, 21, 21, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 44, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CE19F0633F6F7C81400A003266264008288292122 A00998A03E6C988E6EA2C4F9DB9734286CD013D8E827B0C0100E00400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-methoxy-N-(2-morpholinoethyl)-2-phenyl-quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-methoxy-N-[2-(4-morpholinyl)ethyl]-2-phenyl-4-quinazolin amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-methoxy-N-(2-morpholin-4-ylethyl)-2-phenylquinazo lin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-methoxy-N-(2-morpholin-4-ylethyl)-2-phenylquinazolin-4-a mine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-methoxy-N-(2-morpholin-4-ylethyl)-2-phenyl-quinazolin-4- amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6-methoxy-2-phenyl-quinazolin-4-yl)-(2-morpholinoethyl)am ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24N4O2/c1-26-17-7-8-19-18(15-17)21(22-9-10-25 -11-13-27-14-12-25)24-20(23-19)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VMVSPXULGVSIBX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.18992602" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C1)N=C(N=C2NCCN3CCOCC3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C1)N=C(N=C2NCCN3CCOCC3)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 595, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.18992602" } }, 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 } } }