PC-Compounds ::= { { id { id cid 60167863 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 5, 10, 34, 10, 11, 11, 25, 29, 31, 8, 12, 32, 7, 13, 14, 33, 9, 15, 17, 18, 11, 19, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 23, 44, 25, 26, 21, 45, 22, 46, 24, 47, 21, 22, 27, 48, 49, 24, 50, 51, 52, 53, 54, 55, 28, 29, 30, 56, 57, 31, 58, 59 }, order { single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 8, bottom 12, below 32, parity any, type tetrahedral } }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 80622, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 100403, 10, -4 }, { 106603, 10, -4 }, { 112803, 10, -4 }, { 101042, 10, -4 }, { 92573, 10, -4 }, { 94842, 10, -4 }, { 123923, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 97942, 10, -4 }, { 83722, 10, -4 }, { 75252, 10, -4 }, { 77522, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 131, 10, -2 }, { -131, 10, -2 }, { -12, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { -162, 10, -2 }, { -81, 10, -2 }, { 162, 10, -2 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { 312, 10, -2 }, { 30369, 10, -4 }, { 281, 10, -2 }, { 19631, 10, -4 }, { 12, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 7, 7, 8, 8, 9, 10, 15, 16, 17, 18, 19, 20, 20, 23, 27, 27, 28, 30 }, aid2 { 10, 11, 11, 25, 29, 31, 12, 9, 15, 17, 18, 19, 16, 23, 25, 21, 22, 24, 21, 22, 24, 28, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 529, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B80000000000000000000000000000000000000003C78 8100000000000001F400001C00100000000D28C11B043FB096C81000A002326764008280293102 A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000000001000008000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-isopropylphenyl)-5-methyl-N-[1-[4-(3-pyridyl)phenyl]e thyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-2-(2-propan-2-ylphenyl)-N-[1-[4-(3-pyridinyl)phen yl]ethyl]-4-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-2-(2-propan-2-ylphenyl)-N-[1-(4-pyridin-3- ylphenyl)ethyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-2-(2-propan-2-ylphenyl)-N-[1-(4-pyridin-3-ylpheny l)ethyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-methyl-2-(2-propan-2-ylphenyl)-N-[1-(4-pyridin-3-ylpheny l)ethyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[1-[4-(3-pyridyl)phe nyl]ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H28N4/c1-18(2)24-9-5-6-10-25(24)27-29-16-19(3) 26(31-27)30-20(4)21-11-13-22(14-12-21)23-8-7-15-28-17-23/h5-18,20H,1-4H3,(H,29 ,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RNKNMDXUBJOYEL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 61, 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 "408.23139691" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H28N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NC(C)C2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(N=C1NC(C)C2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "408.23139691" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }