PC-Compounds ::= { { id { id cid 21002867 }, 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 }, 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, 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, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 9, 10, 21, 25, 7, 8, 11, 14, 17, 38, 17, 24, 19, 24, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 12, 13, 15, 34, 16, 35, 15, 16, 36, 37, 18, 19, 20, 22, 21, 39, 23, 23, 40, 41, 42, 43, 44, 45 }, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 115942, 10, -4 }, { 2868, 10, -3 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 111267, 10, -4 }, { 103297, 10, -4 }, { 92516, 10, -4 }, { 96501, 10, -4 }, { 122048, 10, -4 }, { 118063, 10, -4 }, { 103297, 10, -4 }, { 111267, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 58611, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 7801, 10, -3 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -27673, 10, -4 }, { 12085, 10, -4 }, { -17673, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { 32327, 10, -4 }, { -12673, 10, -4 }, { -27673, 10, -4 }, { -17673, 10, -4 }, { -32673, 10, -4 }, { -12673, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { -2673, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 1198, 10, -3 }, { 17118, 10, -4 }, { 32673, 10, -4 }, { 27535, 10, -4 }, { 27327, 10, -4 }, { 17052, 10, -4 }, { -7924, 10, -4 }, { -7924, 10, -4 }, { -26597, 10, -4 }, { -33499, 10, -4 }, { -1875, 10, -3 }, { -11847, 10, -4 }, { -37423, 10, -4 }, { -37423, 10, -4 }, { -23873, 10, -4 }, { 427, 10, -4 }, { -15773, 10, -4 }, { 8527, 10, -4 }, { -773, 10, -4 }, { 578, 10, -3 }, { 38873, 10, -4 }, { 30656, 10, -4 }, { 30427, 10, -4 }, { 22433, 10, -4 }, { 20131, 10, -4 }, { 1167, 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, 11, 11, 12, 13, 14, 14, 17, 18, 18, 19, 20, 21, 22 }, aid2 { 17, 24, 19, 24, 12, 13, 15, 16, 15, 16, 18, 19, 20, 22, 21, 23, 23 } } } } } }, 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 { 41, 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 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CE19E0637F6F7C81400A003266364008288293122 A009D8203E6C988E2EE2C4F9DB8734286CD013D8E827B0C0100E00408100000200000081020000 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-(4-morpholinophenyl)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-[4-(4-morpholinyl)phenyl]-4-quinazolinamine" }, { 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-(4-morpholin-4-ylphenyl)quinazolin-4-am ine" }, { 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-(4-morpholin-4-ylphenyl)quinazolin-4-amine" }, { 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-(4-morpholin-4-ylphenyl)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-methoxyquinazolin-4-yl)-(4-morpholinophenyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H20N4O2/c1-24-16-6-7-18-17(12-16)19(21-13-20-1 8)22-14-2-4-15(5-3-14)23-8-10-25-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FBVSBADEZSBGGZ-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 { 31, 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 "336.15862589" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H20N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "336.4" }, { 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=CN=C2NC3=CC=C(C=C3)N4CCOCC4" }, { 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=CN=C2NC3=CC=C(C=C3)N4CCOCC4" }, { 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 "336.15862589" } }, count { heavy-atom 25, 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 } } }