PC-Compounds ::= { { id { id cid 60292393 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 9, 25, 27, 26, 28, 10, 11, 14, 14, 17, 14, 19, 19, 45, 46, 10, 12, 29, 11, 13, 32, 30, 31, 33, 34, 15, 16, 35, 36, 37, 20, 38, 21, 39, 18, 23, 19, 24, 22, 40, 22, 41, 42, 25, 43, 26, 44, 26, 47, 48, 49, 50, 51, 52 }, order { 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, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 13, below 32, parity any, type tetrahedral } }, 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 }, conformers { { x { { 98622, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 124602, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 103991, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 95331, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 }, { 101913, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 129972, 10, -4 }, { 129972, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 1405, 10, -3 }, { 4292, 10, -4 }, { -16192, 10, -4 }, { 405, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { -95, 10, -3 }, { 1405, 10, -3 }, { -95, 10, -3 }, { 2905, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { -1595, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -1095, 10, -3 }, { 4397, 10, -4 }, { -16297, 10, -4 }, { -742, 10, -4 }, { -11158, 10, -4 }, { 14291, 10, -4 }, { -11225, 10, -4 }, { 715, 10, -3 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { 2215, 10, -3 }, { 19876, 10, -4 }, { 12973, 10, -4 }, { 2905, 10, -3 }, { 3525, 10, -3 }, { 2905, 10, -3 }, { -1405, 10, -3 }, { 1025, 10, -3 }, { -2215, 10, -3 }, { 215, 10, -3 }, { -1405, 10, -3 }, { 10596, 10, -4 }, { -22496, 10, -4 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { 14268, 10, -4 }, { 20491, 10, -4 }, { 14315, 10, -4 }, { -5844, 10, -4 }, { -8146, 10, -4 }, { -16606, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 9, 12, 12, 15, 16, 17, 17, 18, 18, 20, 21, 23, 24, 25 }, aid2 { 14, 17, 14, 19, 12, 13, 15, 16, 20, 21, 18, 23, 19, 24, 22, 22, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 504, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C1CE19E0633F6F7481400A003266264008288292122 A00998203EEC988F2EA2C4F9DB87342A6EC01BDAE827B0D0B30E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(2-methyl-6-phenyl-morpholin-4-yl)quinazol in-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(2-methyl-6-phenyl-4-morpholinyl)-4-quinaz olinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(2-methyl-6-phenylmorpholin-4-yl)quinazoli n-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(2-methyl-6-phenylmorpholin-4-yl)quinazoli n-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(2-methyl-6-phenyl-morpholin-4-yl)quinazol in-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[6,7-dimethoxy-2-(2-methyl-6-phenyl-morpholino)quinazolin- 4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H24N4O3/c1-13-11-25(12-19(28-13)14-7-5-4-6-8-1 4)21-23-16-10-18(27-3)17(26-2)9-15(16)20(22)24-21/h4-10,13,19H,11-12H2,1-3H3,( H2,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OPWPNRODYRRDAX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "380.18484064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H24N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(CC(O1)C2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(CC(O1)C2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 827, 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 "380.18484064" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }