PC-Compounds ::= { { id { id cid 649572 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 16, 24, 20, 25, 11, 12, 14, 13, 15, 37, 14, 18, 14, 19, 9, 10, 13, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 16, 17, 21, 20, 38, 22, 39, 22, 40, 23, 23, 41, 42, 43, 26, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 68671, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 40611, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 } }, y { { -1, 10, 0 }, { -2, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 35, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { 55, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { -5, 10, 0 }, { -2, 10, 0 }, { -55, 10, -1 }, { 19, 10, -2 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -69, 10, -2 }, { -219, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { -381, 10, -2 }, { 612, 10, -2 }, { -462, 10, -2 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -48923, 10, -4 }, { -55826, 10, -4 }, { -14631, 10, -4 }, { -169, 10, -2 }, { -25369, 10, -4 }, { -60369, 10, -4 }, { -581, 10, -2 }, { -49631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 15, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 14, 18, 14, 19, 16, 17, 21, 20, 22, 22, 23, 23 } } } } } }, 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 { 451, 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 6 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000D0CE192063FD697C81400A800357774008288293122 A009D8213F6C988E2EB2C4F9DB873C28EED41BD8E827D450030A01000002000010000200000400 002000000000000000'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 "N-(2,5-diethoxyphenyl)-1-pyrimidin-2-yl-piperidine-4-carbo xamide" }, { 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 "N-(2,5-diethoxyphenyl)-1-(2-pyrimidinyl)-4-piperidinecarbo xamide" }, { 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 "N-(2,5-diethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4 -carboxamide" }, { 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 "N-(2,5-diethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbox amide" }, { 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 "N-(2,5-diethoxyphenyl)-1-pyrimidin-2-yl-piperidine-4-carbo xamide" }, { 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 "N-(2,5-diethoxyphenyl)-1-(2-pyrimidyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H26N4O3/c1-3-26-16-6-7-18(27-4-2)17(14-16)23-1 9(25)15-8-12-24(13-9-15)20-21-10-5-11-22-20/h5-7,10-11,14-15H,3-4,8-9,12-13H2, 1-2H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PAVDKMHQNKASTR-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 { 27, 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 "370.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC(=C(C=C1)OCC)NC(=O)C2CCN(CC2)C3=NC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC(=C(C=C1)OCC)NC(=O)C2CCN(CC2)C3=NC=CC=N3" }, { 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 { 766, 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 "370.20049070" } }, count { heavy-atom 27, 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 } } }