PC-Compounds ::= { { id { id cid 68800757 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 31, 68, 34, 14, 16, 14, 26, 55, 16, 19, 34, 69, 70, 8, 9, 35, 36, 10, 37, 38, 11, 39, 40, 12, 41, 42, 13, 43, 44, 14, 19, 20, 45, 46, 16, 17, 18, 21, 23, 22, 24, 47, 48, 49, 50, 27, 51, 52, 28, 53, 54, 25, 56, 25, 57, 58, 29, 30, 59, 60, 61, 62, 63, 64, 31, 65, 32, 66, 33, 33, 67, 34 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 63301, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 40611, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 31951, 10, -4 } }, y { { -369, 10, -2 }, { -519, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { -519, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { 381, 10, -2 }, { 131, 10, -2 }, { 431, 10, -2 }, { 81, 10, -2 }, { 531, 10, -2 }, { -19, 10, -2 }, { -69, 10, -2 }, { -19, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { 131, 10, -2 }, { 581, 10, -2 }, { 81, 10, -2 }, { -219, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { -169, 10, -2 }, { -169, 10, -2 }, { 131, 10, -2 }, { -319, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { -369, 10, -2 }, { -469, 10, -2 }, { 29177, 10, -4 }, { 22274, 10, -4 }, { 22023, 10, -4 }, { 28926, 10, -4 }, { 37023, 10, -4 }, { 43926, 10, -4 }, { 14177, 10, -4 }, { 7274, 10, -4 }, { 44177, 10, -4 }, { 37274, 10, -4 }, { 52023, 10, -4 }, { 58926, 10, -4 }, { 193, 10, -2 }, { 63469, 10, -4 }, { 612, 10, -2 }, { 52731, 10, -4 }, { 13926, 10, -4 }, { 7023, 10, -4 }, { -16074, 10, -4 }, { -22977, 10, -4 }, { -38, 10, -2 }, { -38, 10, -2 }, { -281, 10, -2 }, { -2, 10, 0 }, { 7731, 10, -4 }, { 162, 10, -2 }, { 18469, 10, -4 }, { -319, 10, -2 }, { -381, 10, -2 }, { -319, 10, -2 }, { -188, 10, -2 }, { -188, 10, -2 }, { -35, 10, -1 }, { -431, 10, -2 }, { -581, 10, -2 }, { -488, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 12, 12, 15, 15, 17, 18, 23, 24, 26, 26, 29, 30, 31, 32 }, aid2 { 14, 16, 16, 19, 14, 19, 17, 18, 23, 24, 25, 25, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 591, 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 3 }, { 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 12 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100800000C0CC19B043FF696C81200A802377774008280293522 A009D8212E6CD8882EF6C2DDD38475486EF01BC8D9A798D9E39E88000202001800001000040400 300000000000000000'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 "4-[[2-(2,6-diethylphenyl)-5-heptyl-pyrimidin-4-yl]amino]-2 -hydroxy-benzamide" }, { 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 "4-[[2-(2,6-diethylphenyl)-5-heptyl-4-pyrimidinyl]amino]-2- hydroxybenzamide" }, { 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 "4-[[2-(2,6-diethylphenyl)-5-heptylpyrimidin-4-yl]amino]-2- hydroxybenzamide" }, { 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 "4-[[2-(2,6-diethylphenyl)-5-heptylpyrimidin-4-yl]amino]-2- hydroxybenzamide" }, { 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 "4-[[2-(2,6-diethylphenyl)-5-heptyl-pyrimidin-4-yl]amino]-2 -oxidanyl-benzamide" }, { 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 "4-[[2-(2,6-diethylphenyl)-5-heptyl-pyrimidin-4-yl]amino]-2 -hydroxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H36N4O2/c1-4-7-8-9-10-12-21-18-30-28(25-19(5-2 )13-11-14-20(25)6-3)32-27(21)31-22-15-16-23(26(29)34)24(33)17-22/h11,13-18,33H ,4-10,12H2,1-3H3,(H2,29,34)(H,30,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RQRHUTIYYVEWHY-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 { 79, 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 "460.28382640" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H36N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCC1=CN=C(N=C1NC2=CC(=C(C=C2)C(=O)N)O)C3=C(C=CC=C3CC) CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCC1=CN=C(N=C1NC2=CC(=C(C=C2)C(=O)N)O)C3=C(C=CC=C3CC) CC" }, { 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 { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.28382640" } }, count { heavy-atom 34, 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 } } }