PC-Compounds ::= { { id { id cid 69740767 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 20, 26, 11, 12, 16, 17, 32, 13, 17, 15, 17, 13, 39, 40, 9, 10, 12, 10, 11, 14, 13, 15, 27, 18, 28, 19, 29, 30, 20, 22, 21, 31, 21, 33, 23, 34, 24, 35, 25, 36, 25, 37, 38, 41, 42, 43 }, order { single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 89962, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 89962, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 121312, 10, -4 }, { 121312, 10, -4 }, { 55321, 10, -4 }, { 49951, 10, -4 }, { 83762, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 } }, y { { -5427, 10, -4 }, { -20427, 10, -4 }, { 14573, 10, -4 }, { 14573, 10, -4 }, { -427, 10, -4 }, { 14573, 10, -4 }, { -5427, 10, -4 }, { -5427, 10, -4 }, { -427, 10, -4 }, { -427, 10, -4 }, { -15427, 10, -4 }, { -15427, 10, -4 }, { 9573, 10, -4 }, { -8, 10, -3 }, { -5427, 10, -4 }, { 9573, 10, -4 }, { 9573, 10, -4 }, { -20773, 10, -4 }, { -5219, 10, -4 }, { -427, 10, -4 }, { -15635, 10, -4 }, { 14573, 10, -4 }, { -5427, 10, -4 }, { 9573, 10, -4 }, { -427, 10, -4 }, { -15427, 10, -4 }, { 5773, 10, -4 }, { -18527, 10, -4 }, { 612, 10, -3 }, { -11627, 10, -4 }, { -26973, 10, -4 }, { 20773, 10, -4 }, { -2098, 10, -4 }, { -18756, 10, -4 }, { 20773, 10, -4 }, { -11627, 10, -4 }, { 12673, 10, -4 }, { -3527, 10, -4 }, { 20773, 10, -4 }, { 11473, 10, -4 }, { -15427, 10, -4 }, { -21627, 10, -4 }, { -15427, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 7, 7, 8, 8, 8, 9, 9, 11, 14, 16, 16, 18, 19, 20, 22, 23, 24 }, aid2 { 11, 12, 13, 17, 15, 17, 10, 12, 10, 11, 14, 13, 15, 18, 19, 20, 22, 21, 21, 23, 24, 25, 25 } } } } } }, 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 { 45, 10, 1 } }, { 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 2 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C78 81000000000000B1FC00001E00100000000C0CC19E063FF6F6C81400A003366764008288293122 A009D8203F6C988E2EE2C4F9DB8534286CD013D8E82790C0C00E80000000000210000000000000 042000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-(2-methoxyphenyl)-5-(3-quinolyl)pyrimidine-2,4-diamine" }, { 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 "N2-(2-methoxyphenyl)-5-(3-quinolinyl)pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-(2-methoxyphenyl)-5-quinolin-3-ylpyrimidine-2,4 -diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-(2-methoxyphenyl)-5-quinolin-3-ylpyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-(2-methoxyphenyl)-5-quinolin-3-yl-pyrimidine-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-amino-5-(3-quinolyl)pyrimidin-2-yl]-(2-methoxyphenyl)am ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H17N5O/c1-26-18-9-5-4-8-17(18)24-20-23-12-15(1 9(21)25-20)14-10-13-6-2-3-7-16(13)22-11-14/h2-12H,1H3,(H3,21,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FJLVNKIYRDMWAI-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 { 36, 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 "343.14331018" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H17N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1NC2=NC=C(C(=N2)N)C3=CC4=CC=CC=C4N=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1NC2=NC=C(C(=N2)N)C3=CC4=CC=CC=C4N=C3" }, { 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 { 86, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.14331018" } }, 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 } } }