PC-Compounds ::= { { id { id cid 71022321 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 10, 17, 20, 18, 21, 7, 8, 11, 11, 13, 11, 14, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 13, 14, 15, 16, 19, 17, 30, 18, 31, 18, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, 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, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 89942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 55301, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 85267, 10, -4 }, { 77297, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 49101, 10, -4 }, { 55301, 10, -4 }, { 61501, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 } }, y { { 17621, 10, -4 }, { -12621, 10, -4 }, { 7862, 10, -4 }, { 7621, 10, -4 }, { 7621, 10, -4 }, { -7379, 10, -4 }, { 17621, 10, -4 }, { 2621, 10, -4 }, { 22621, 10, -4 }, { 7621, 10, -4 }, { 2621, 10, -4 }, { -7379, 10, -4 }, { 2621, 10, -4 }, { -12379, 10, -4 }, { -12726, 10, -4 }, { 7967, 10, -4 }, { -7587, 10, -4 }, { 2829, 10, -4 }, { -22379, 10, -4 }, { -22621, 10, -4 }, { 17862, 10, -4 }, { 23447, 10, -4 }, { 16544, 10, -4 }, { -2129, 10, -4 }, { -2129, 10, -4 }, { 2737, 10, -3 }, { 2737, 10, -3 }, { 1795, 10, -4 }, { 8697, 10, -4 }, { -18926, 10, -4 }, { 14167, 10, -4 }, { -22379, 10, -4 }, { -28579, 10, -4 }, { -22379, 10, -4 }, { -22645, 10, -4 }, { -28821, 10, -4 }, { -22597, 10, -4 }, { 17838, 10, -4 }, { 24062, 10, -4 }, { 17886, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 12, 12, 12, 13, 15, 16, 17 }, aid2 { 11, 13, 11, 14, 13, 14, 15, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 338, 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 6 }, { 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 0 }, { 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 3 }, { 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 '00000371E07330000000000000000000000000000000000000003C58 80000000000000B1F000001E00000000000C0CE19E0633D6F7081400A003246264008288292122 A00198203EEC988F2EA2C4F8DB87342A6EC01BDAE827B0D0B30E20400102000240004080020400 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 "4-(6,7-dimethoxy-4-methyl-quinazolin-2-yl)morpholine" }, { 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 "4-(6,7-dimethoxy-4-methyl-2-quinazolinyl)morpholine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6,7-dimethoxy-4-methylquinazolin-2-yl)morpholine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6,7-dimethoxy-4-methylquinazolin-2-yl)morpholine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6,7-dimethoxy-4-methyl-quinazolin-2-yl)morpholine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(6,7-dimethoxy-4-methyl-quinazolin-2-yl)morpholine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H19N3O3/c1-10-11-8-13(19-2)14(20-3)9-12(11)17- 15(16-10)18-4-6-21-7-5-18/h8-9H,4-7H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FRPZLTGEZDGQNZ-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.14264148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H19N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC(=NC2=CC(=C(C=C12)OC)OC)N3CCOCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC(=NC2=CC(=C(C=C12)OC)OC)N3CCOCC3" }, { 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 { 567, 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 "289.14264148" } }, count { heavy-atom 21, 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 } } }