PC-Compounds ::= { { id { id cid 60167910 }, 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 }, element { 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, 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, 1, 1, 2, 2, 3, 3, 4, 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, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 14, 17, 44, 12, 17, 12, 25, 19, 50, 51, 28, 30, 7, 9, 10, 31, 8, 11, 12, 13, 32, 33, 34, 35, 36, 37, 15, 38, 18, 39, 16, 40, 41, 18, 42, 21, 22, 19, 43, 25, 23, 24, 26, 23, 45, 24, 46, 47, 48, 49, 27, 28, 29, 52, 53, 30, 54, 55 }, order { single, single, single, single, double, double, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92573, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 92382, 10, -4 }, { 83913, 10, -4 }, { 86182, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 66592, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 66592, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 94, 10, -2 }, { 94, 10, -2 }, { 244, 10, -2 }, { 294, 10, -2 }, { -356, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { 144, 10, -2 }, { 94, 10, -2 }, { 244, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { 294, 10, -2 }, { -206, 10, -2 }, { -156, 10, -2 }, { -306, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { -87, 10, -2 }, { -156, 10, -2 }, { -218, 10, -2 }, { -156, 10, -2 }, { 4769, 10, -4 }, { 25, 10, -2 }, { -5969, 10, -4 }, { -118, 10, -2 }, { 206, 10, -2 }, { -6426, 10, -4 }, { 477, 10, -4 }, { -37, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -187, 10, -2 }, { 56, 10, -2 }, { -268, 10, -2 }, { -25, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 263, 10, -2 }, { -94, 10, -2 }, { -337, 10, -2 }, { -175, 10, -2 }, { -337, 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, 5, 5, 7, 7, 8, 11, 13, 15, 16, 16, 17, 19, 20, 20, 21, 22, 26, 26, 27, 29 }, aid2 { 12, 17, 12, 25, 28, 30, 8, 11, 13, 15, 18, 18, 21, 22, 19, 25, 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 { 504, 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 2 }, { 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 8100000000000001F400001C00100000000D08C11B043FF096C81000A002366764008280293112 A009D8A03874988868E2C0D9D1942408689002C8C8271080C00EC0000000001000008000000000 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)-N4-[[4-(3-pyridyl)phenyl]methyl]pyri midine-4,5-diamine" }, { 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 "2-(2-propan-2-ylphenyl)-N4-[[4-(3-pyridinyl)phenyl]methyl] pyrimidine-4,5-diamine" }, { 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 "2-(2-propan-2-ylphenyl)-4-N-[(4-pyridin-3-ylphenyl) methyl]pyrimidine-4,5-diamine" }, { 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 "2-(2-propan-2-ylphenyl)-4-N-[(4-pyridin-3-ylphenyl)methyl] pyrimidine-4,5-diamine" }, { 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 "2-(2-propan-2-ylphenyl)-N4-[(4-pyridin-3-ylphenyl)methyl]p yrimidine-4,5-diamine" }, { 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-amino-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/C25H25N5/c1-17(2)21-7-3-4-8-22(21)24-29-16-23(26) 25(30-24)28-14-18-9-11-19(12-10-18)20-6-5-13-27-15-20/h3-13,15-17H,14,26H2,1-2 H3,(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 "SZMHCJBFPGPDTJ-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 { 47, 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 "395.21099582" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)N" }, { 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 { 767, 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 "395.21099582" } }, 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 } } }