PC-Compounds ::= { { id { id cid 60167806 }, 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 { f, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 25, 14, 18, 45, 12, 18, 12, 26, 28, 30, 7, 9, 10, 32, 8, 11, 12, 13, 33, 34, 35, 36, 37, 38, 15, 39, 17, 40, 16, 41, 42, 17, 43, 20, 21, 44, 25, 22, 23, 24, 22, 46, 23, 47, 48, 49, 27, 28, 26, 50, 29, 51, 52, 30, 53, 31, 54, 55, 56 }, order { single, 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, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 89282, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 120632, 10, -4 }, { 109063, 10, -4 }, { 115263, 10, -4 }, { 121463, 10, -4 }, { 109703, 10, -4 }, { 101233, 10, -4 }, { 103503, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 }, { 89282, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 25, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -131, 10, -2 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { -162, 10, -2 }, { 162, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -81, 10, -2 }, { 81, 10, -2 }, { -12, 10, -2 }, { -81, 10, -2 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { 312, 10, -2 }, { 12, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 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, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 8, 11, 13, 15, 16, 16, 18, 19, 19, 20, 21, 24, 24, 25, 27, 29 }, aid2 { 12, 18, 12, 26, 28, 30, 8, 11, 13, 15, 17, 17, 20, 21, 25, 22, 23, 22, 23, 27, 28, 26, 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 { 536, 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 5 }, { 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 '00000371E07B81000000000000000000000000000000000000003C78 8100000000000001F400001D00100000000D08C11F0C3FB096C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000 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 "5-fluoro-2-(2-isopropylphenyl)-N-[[4-(6-methyl-3-pyridyl)p henyl]methyl]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-fluoro-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-p ropan-2-ylphenyl)-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-fluoro-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl] -2-(2-propan-2-ylphenyl)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-fluoro-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-p ropan-2-ylphenyl)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-fluoranyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-( 2-propan-2-ylphenyl)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-fluoro-2-o-cumenyl-pyrimidin-4-yl)-[4-(6-methyl-3-pyrid yl)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/C26H25FN4/c1-17(2)22-6-4-5-7-23(22)25-30-16-24(27 )26(31-25)29-14-19-9-12-20(13-10-19)21-11-8-18(3)28-15-21/h4-13,15-17H,14H2,1- 3H3,(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 "WMSIQHHETNMZCZ-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 { 59, 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 "412.20632498" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H25FN4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC=C(C=C1)C2=CC=C(C=C2)CNC3=NC(=NC=C3F)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=NC=C(C=C1)C2=CC=C(C=C2)CNC3=NC(=NC=C3F)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 "412.20632498" } }, count { heavy-atom 31, 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 } } }