PC-Compounds ::= { { id { id cid 66297458 }, 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 }, element { br, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 10, 15, 24, 8, 10, 8, 12, 9, 17, 7, 8, 11, 9, 13, 16, 14, 17, 22, 14, 20, 18, 23, 21, 25, 26, 19, 27, 28, 19, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 2934, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2068, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 2397, 10, -3 }, { 35446, 10, -4 }, { 3146, 10, -3 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 2378, 10, -3 }, { 1531, 10, -3 }, { 1758, 10, -3 } }, y { { 27673, 10, -4 }, { 17673, 10, -4 }, { 2673, 10, -4 }, { 2673, 10, -4 }, { -32327, 10, -4 }, { -12327, 10, -4 }, { -17327, 10, -4 }, { -2327, 10, -4 }, { -27327, 10, -4 }, { 12673, 10, -4 }, { -17327, 10, -4 }, { 12673, 10, -4 }, { -1198, 10, -3 }, { 17673, 10, -4 }, { 27673, 10, -4 }, { -32673, 10, -4 }, { -27327, 10, -4 }, { -17118, 10, -4 }, { -27535, 10, -4 }, { 17673, 10, -4 }, { 32673, 10, -4 }, { -14227, 10, -4 }, { -578, 10, -3 }, { 14573, 10, -4 }, { 26597, 10, -4 }, { 33499, 10, -4 }, { -38873, 10, -4 }, { -30427, 10, -4 }, { -13998, 10, -4 }, { -30656, 10, -4 }, { 12304, 10, -4 }, { 20773, 10, -4 }, { 23043, 10, -4 }, { 38043, 10, -4 }, { 35773, 10, -4 }, { 27304, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 11, 12, 13, 16, 18 }, aid2 { 8, 10, 8, 12, 9, 17, 7, 11, 9, 13, 16, 14, 17, 14, 18, 19, 19 } } } } } }, 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 { 34, 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 4 }, { 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 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 '00000371C07B80000010000000000000000000000000000000003C58 80000000000000B1FC00001C0050000001AC08C11F043FF0F6C81000A003366764008280293102 A409D8A03864B88828E2C0D9D1842408689002C8C8271080C00E80000000000200000000000000 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 "5-bromo-N-ethyl-6-methyl-2-(4-quinolyl)pyrimidin-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 "5-bromo-N-ethyl-6-methyl-2-(4-quinolinyl)-4-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromo-N-ethyl-6-methyl-2-quinolin-4-ylpyrimidin-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 "5-bromo-N-ethyl-6-methyl-2-quinolin-4-ylpyrimidin-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 "5-bromanyl-N-ethyl-6-methyl-2-quinolin-4-yl-pyrimidin-4-am ine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[5-bromo-6-methyl-2-(4-quinolyl)pyrimidin-4-yl]-ethyl-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/C16H15BrN4/c1-3-18-16-14(17)10(2)20-15(21-16)12-8 -9-19-13-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3,(H,18,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QWHJNMIOQKOACF-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 { 39, 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 "342.04801" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H15BrN4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1=NC(=NC(=C1Br)C)C2=CC=NC3=CC=CC=C23" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1=NC(=NC(=C1Br)C)C2=CC=NC3=CC=CC=C23" }, { 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 { 507, 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 "342.04801" } }, 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 } } }