PC-Compounds ::= { { id { id cid 60167869 }, 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 }, 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, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 14, 15, 44, 11, 15, 11, 18, 28, 30, 6, 8, 9, 31, 7, 10, 11, 12, 32, 33, 34, 35, 36, 37, 13, 38, 16, 39, 16, 42, 17, 40, 41, 19, 43, 21, 22, 19, 26, 45, 23, 24, 25, 23, 46, 24, 47, 48, 49, 27, 28, 50, 51, 52, 29, 53, 54, 30, 55, 56 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 111972, 10, -4 }, { 100403, 10, -4 }, { 106603, 10, -4 }, { 112803, 10, -4 }, { 101042, 10, -4 }, { 92573, 10, -4 }, { 94842, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 80622, 10, -4 }, { 83913, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -0, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -0, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -0, 10, 0 }, { -0, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -181, 10, -2 }, { -25, 10, -1 }, { -312, 10, -2 }, { -25, 10, -1 }, { -4631, 10, -4 }, { -69, 10, -2 }, { -15369, 10, -4 }, { -212, 10, -2 }, { 112, 10, -2 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -131, 10, -2 }, { 31, 10, -2 }, { -62, 10, -2 }, { 181, 10, -2 }, { -131, 10, -2 }, { 112, 10, -2 }, { -212, 10, -2 }, { 31, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 }, { -38, 10, -2 }, { -281, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 } }, 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, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 6, 6, 7, 10, 12, 13, 15, 17, 17, 18, 20, 20, 21, 22, 25, 25, 27, 29 }, aid2 { 11, 15, 11, 18, 28, 30, 7, 10, 12, 13, 16, 16, 19, 21, 22, 19, 23, 24, 23, 24, 27, 28, 29, 30 } } } } } }, 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 { 501, 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 8100000000000001F400001C00100000000D08C11F043FB096C81000A003366764008280293102 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)-6-methyl-N-[[4-(3-pyridyl)phenyl]met hyl]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 "6-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(3-pyridinyl)phenyl ]methyl]-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 "6-methyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-yl phenyl)methyl]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 "6-methyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl) methyl]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 "6-methyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl) methyl]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 "(6-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(3-pyridyl)benzyl ]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/C26H26N4/c1-18(2)23-8-4-5-9-24(23)26-29-19(3)15-2 5(30-26)28-16-20-10-12-21(13-11-20)22-7-6-14-27-17-22/h4-15,17-18H,16H2,1-3H3, (H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FMCHYHKVOLQMJU-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 { 58, 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 "394.21574685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NC(=N1)C2=CC=CC=C2C(C)C)NCC3=CC=C(C=C3)C4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NC(=N1)C2=CC=CC=C2C(C)C)NCC3=CC=C(C=C3)C4=CN=CC=C4" }, { 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 "394.21574685" } }, count { heavy-atom 30, 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 } } }