PC-Compounds ::= { { id { id cid 68517175 }, 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 }, 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, 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, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 13, 14, 25, 26, 8, 9, 31, 10, 20, 21, 8, 14, 11, 14, 8, 11, 15, 12, 27, 28, 13, 29, 30, 16, 17, 18, 32, 33, 19, 34, 22, 35, 23, 36, 24, 37, 22, 38, 39, 40, 41, 42, 43, 44, 45, 25, 46, 25, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50 }, conformers { { x { { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 41291, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 14643, 10, -4 }, { 84401, 10, -4 }, { 86671, 10, -4 }, { 78201, 10, -4 }, { 67081, 10, -4 }, { 58612, 10, -4 }, { 60881, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 } }, y { { 25, 10, -1 }, { -5, 10, 0 }, { -5, 10, -1 }, { 5, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4653, 10, -4 }, { 25347, 10, -4 }, { -25, 10, -1 }, { -25, 10, -1 }, { 9792, 10, -4 }, { 55, 10, -1 }, { 55, 10, -1 }, { 20208, 10, -4 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -55, 10, -1 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -81, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { 6671, 10, -4 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 }, { 23329, 10, -4 }, { -381, 10, -2 }, { -381, 10, -2 }, { -60369, 10, -4 }, { -581, 10, -2 }, { -49631, 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, 7, 7, 7, 11, 12, 12, 15, 16, 17, 18, 19, 23, 24 }, aid2 { 8, 14, 11, 14, 8, 11, 15, 16, 17, 18, 19, 22, 23, 24, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 401, 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 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 8 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CE19E0633F6F7C81400A003266264008288292122 A00998A03E6C988E2EA2C4F9DB8D34286CC013D8E82790D0020E20000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(dimethylamino)ethoxy]-N-[(4-methoxyphenyl)methyl]qui nazolin-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 "2-[2-(dimethylamino)ethoxy]-N-[(4-methoxyphenyl)methyl]-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 "2-[2-(dimethylamino)ethoxy]-N-[(4-methoxyphenyl)met hyl]quinazolin-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 "2-[2-(dimethylamino)ethoxy]-N-[(4-methoxyphenyl)methyl]qui nazolin-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 "2-[2-(dimethylamino)ethoxy]-N-[(4-methoxyphenyl)methyl]qui nazolin-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 "dimethyl-[2-[4-(p-anisylamino)quinazolin-2-yl]oxyethyl]ami ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H24N4O2/c1-24(2)12-13-26-20-22-18-7-5-4-6-17(1 8)19(23-20)21-14-15-8-10-16(25-3)11-9-15/h4-11H,12-14H2,1-3H3,(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 "YVIJDZMCAFNXRC-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 { 37, 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 "352.18992602" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H24N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)CCOC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)CCOC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)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 { 595, 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 "352.18992602" } }, count { heavy-atom 26, 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 } } }