PC-Compounds ::= { { id { id cid 60167929 }, 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, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 12, 16, 43, 8, 12, 8, 15, 29, 31, 6, 9, 10, 32, 7, 11, 8, 14, 33, 34, 35, 36, 37, 38, 17, 39, 13, 15, 20, 19, 40, 21, 18, 41, 42, 19, 44, 22, 23, 45, 46, 47, 48, 49, 50, 51, 25, 52, 26, 53, 25, 26, 27, 54, 55, 28, 29, 30, 56, 57, 31, 58, 59 }, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 56, 57, 58, 59 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 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 }, { 66592, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 75062, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 83082, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 75, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { -106, 10, -2 }, { -175, 10, -2 }, { -237, 10, -2 }, { -175, 10, -2 }, { 2869, 10, -4 }, { 6, 10, -2 }, { -7869, 10, -4 }, { -137, 10, -2 }, { 187, 10, -2 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 106, 10, -2 }, { -56, 10, -2 }, { 106, 10, -2 }, { 32869, 10, -4 }, { 306, 10, -2 }, { 22131, 10, -4 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { -44, 10, -2 }, { -287, 10, -2 }, { -356, 10, -2 }, { -113, 10, -2 }, { -437, 10, -2 }, { -356, 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, 11, 12, 13, 14, 17, 18, 18, 22, 23, 24, 24, 27, 27, 28, 30 }, aid2 { 8, 12, 8, 15, 29, 31, 7, 11, 14, 17, 13, 15, 19, 19, 22, 23, 25, 26, 25, 26, 28, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B80000000000000000000000000000000000000003C78 8100000000000001F400001C00100000000D08C11F043FB096C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-isopropylphenyl)-5,6-dimethyl-N-[[4-(3-pyridyl)phenyl ]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 "2021.10.14" }, value sval "5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[[4-(3-pyridinyl)ph enyl]methyl]-4-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin- 3-ylphenyl)methyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphe nyl)methyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphe nyl)methyl]pyrimidin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5,6-dimethyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(3-pyridyl)be nzyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H28N4/c1-18(2)24-9-5-6-10-25(24)27-30-20(4)19( 3)26(31-27)29-16-21-11-13-22(14-12-21)23-8-7-15-28-17-23/h5-15,17-18H,16H2,1-4 H3,(H,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CSOBQKMAXFQFRJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 61, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.23139691" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H28N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)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 "2021.10.14" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.23139691" } }, 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 } } }