PC-Compounds ::= { { id { id cid 69311554 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 24, 18, 25, 6, 8, 30, 6, 10, 10, 12, 7, 12, 15, 11, 26, 27, 10, 13, 28, 29, 14, 16, 17, 19, 31, 32, 21, 20, 33, 18, 34, 22, 35, 23, 36, 37, 38, 22, 39, 23, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 38, 10, -1 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 2934, 10, -3 }, { 72641, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 41291, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 29132, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 75741, 10, -4 }, { 7801, 10, -3 }, { 69541, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 14643, 10, -4 }, { 55321, 10, -4 }, { 2624, 10, -3 }, { 2397, 10, -3 }, { 3244, 10, -3 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 } }, y { { -15, 10, -1 }, { -35, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { -2, 10, 0 }, { 9653, 10, -4 }, { -2, 10, 0 }, { 30347, 10, -4 }, { -3, 10, 0 }, { 45, 10, -1 }, { 14792, 10, -4 }, { -3, 10, 0 }, { 25208, 10, -4 }, { -35, 10, -1 }, { -2, 10, 0 }, { -45, 10, -1 }, { -6077, 10, -4 }, { 826, 10, -4 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { -31, 10, -2 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 3454, 10, -4 }, { -169, 10, -2 }, { 36546, 10, -4 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 50369, 10, -4 }, { 11671, 10, -4 }, { -331, 10, -2 }, { 28329, 10, -4 }, { -412, 10, -2 }, { -14631, 10, -4 }, { -231, 10, -2 }, { -25369, 10, -4 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 7, 11, 11, 12, 14, 15, 16, 17, 18, 20, 21 }, aid2 { 6, 10, 10, 12, 7, 12, 15, 14, 16, 17, 21, 20, 18, 22, 23, 22, 23 } } } } } }, 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 { 395, 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 5 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CC19F0633F6F6C81400A003266264008288292122 A00998A03E6C988C2EA2C4F9DB8434286EC013C8E827F0C0300E01000100000A00000200020000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2,5-dimethoxyphenyl)methyl]-2-propyl-quinazolin-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 "N-[(2,5-dimethoxyphenyl)methyl]-2-propyl-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2,5-dimethoxyphenyl)methyl]-2-propylquinazolin- 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 "N-[(2,5-dimethoxyphenyl)methyl]-2-propylquinazolin-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 "N-[(2,5-dimethoxyphenyl)methyl]-2-propyl-quinazolin-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 "(2,5-dimethoxybenzyl)-(2-propylquinazolin-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/C20H23N3O2/c1-4-7-19-22-17-9-6-5-8-16(17)20(23-19 )21-13-14-12-15(24-2)10-11-18(14)25-3/h5-6,8-12H,4,7,13H2,1-3H3,(H,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OGCUDKPVOQSPCD-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 { 45, 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 "337.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1=NC2=CC=CC=C2C(=N1)NCC3=C(C=CC(=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1=NC2=CC=CC=C2C(=N1)NCC3=C(C=CC(=C3)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 { 563, 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 "337.17902698" } }, 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 } } }