PC-Compounds ::= { { id { id cid 54703800 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 16, 54, 15, 26, 30, 9, 10, 11, 15, 19, 21, 7, 8, 12, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 13, 14, 40, 41, 42, 43, 15, 16, 17, 18, 20, 22, 44, 23, 45, 20, 25, 46, 26, 47, 48, 24, 49, 24, 50, 27, 51, 52, 53, 28, 55, 56, 57, 29, 58, 30, 59, 60 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 13, bottom 14, below 40, parity any, type tetrahedral } }, 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 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 81667, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 89757, 10, -4 }, { 96448, 10, -4 }, { 91448, 10, -4 }, { 6001, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 77331, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 91046, 10, -4 }, { 102615, 10, -4 }, { 9397, 10, -3 } }, y { { 13512, 10, -4 }, { -16488, 10, -4 }, { -41433, 10, -4 }, { 13512, 10, -4 }, { -16488, 10, -4 }, { 33512, 10, -4 }, { 28512, 10, -4 }, { 28512, 10, -4 }, { 18512, 10, -4 }, { 18512, 10, -4 }, { 3512, 10, -4 }, { 43512, 10, -4 }, { -1488, 10, -4 }, { -1488, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { -11488, 10, -4 }, { -11488, 10, -4 }, { -1488, 10, -4 }, { -26488, 10, -4 }, { -1488, 10, -4 }, { -16488, 10, -4 }, { -11488, 10, -4 }, { -16488, 10, -4 }, { -31488, 10, -4 }, { -16488, 10, -4 }, { -2742, 10, -3 }, { -34852, 10, -4 }, { -43512, 10, -4 }, { 36612, 10, -4 }, { 27436, 10, -4 }, { 34338, 10, -4 }, { 34338, 10, -4 }, { 27436, 10, -4 }, { 12686, 10, -4 }, { 19589, 10, -4 }, { 19589, 10, -4 }, { 12686, 10, -4 }, { -2688, 10, -4 }, { 43512, 10, -4 }, { 49712, 10, -4 }, { 43512, 10, -4 }, { 9712, 10, -4 }, { -14588, 10, -4 }, { 1612, 10, -4 }, { -25411, 10, -4 }, { -32314, 10, -4 }, { 1612, 10, -4 }, { -22688, 10, -4 }, { -21857, 10, -4 }, { -19588, 10, -4 }, { -11118, 10, -4 }, { 16612, 10, -4 }, { -11118, 10, -4 }, { -19588, 10, -4 }, { -21857, 10, -4 }, { -21356, 10, -4 }, { -34204, 10, -4 }, { -49176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 11, 13, 13, 14, 14, 16, 17, 18, 19, 22, 23, 26, 28, 29 }, aid2 { 26, 30, 15, 19, 14, 15, 16, 17, 18, 20, 22, 23, 20, 24, 24, 28, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 685, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07B30000000000000000000000000000001200000003C40 8000000000000001C000001E00000800000D2CE198063204830006408802AD52D0008208002422 000888018E0CC80E263A84F53B873928E4C61198B9879899C28E40000000000000008000000000 000000000000000000'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 "1-(2-furylmethyl)-4-hydroxy-6-methyl-3-[(4-methyl-1-piperi dyl)-(p-tolyl)methyl]pyridin-2-one" }, { 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 "1-(2-furanylmethyl)-4-hydroxy-6-methyl-3-[(4-methylphenyl) -(4-methyl-1-piperidinyl)methyl]-2-pyridinone" }, { 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 "1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-3-[(4-methylphenyl )-(4-methylpiperidin-1-yl)methyl]pyridin-2-one" }, { 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 "1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-3-[(4-methylphenyl )-(4-methylpiperidin-1-yl)methyl]pyridin-2-one" }, { 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 "1-(furan-2-ylmethyl)-6-methyl-3-[(4-methylphenyl)-(4-methy lpiperidin-1-yl)methyl]-4-oxidanyl-pyridin-2-one" }, { 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 "1-(2-furfuryl)-4-hydroxy-6-methyl-3-[(4-methylpiperidino)- (p-tolyl)methyl]-2-pyridone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H30N2O3/c1-17-6-8-20(9-7-17)24(26-12-10-18(2)1 1-13-26)23-22(28)15-19(3)27(25(23)29)16-21-5-4-14-30-21/h4-9,14-15,18,24,28H,1 0-13,16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WCSOHEUUVDQTSH-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 { 39, 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 "406.22564282" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C(C2=CC=C(C=C2)C)C3=C(C=C(N(C3=O)CC4=CC=CO4)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C(C2=CC=C(C=C2)C)C3=C(C=C(N(C3=O)CC4=CC=CO4)C)O" }, { 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 { 569, 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 "406.22564282" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }