PC-Compounds ::= { { id { id cid 54703798 }, 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 }, element { f, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 16, 51, 15, 26, 29, 7, 8, 9, 15, 19, 21, 13, 14, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 15, 16, 17, 18, 20, 22, 41, 23, 42, 20, 24, 43, 26, 44, 45, 25, 46, 25, 47, 48, 49, 50, 27, 28, 52, 29, 53, 54 }, order { 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, 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, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 13, bottom 14, below 30, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 73007, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 81097, 10, -4 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 45981, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 68671, 10, -4 }, { 82386, 10, -4 }, { 93954, 10, -4 }, { 8531, 10, -3 } }, y { { 43512, 10, -4 }, { 13512, 10, -4 }, { -16488, 10, -4 }, { -41433, 10, -4 }, { -1488, 10, -4 }, { -16488, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { -11488, 10, -4 }, { -1488, 10, -4 }, { -16488, 10, -4 }, { -11488, 10, -4 }, { -1488, 10, -4 }, { 13512, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { 18512, 10, -4 }, { 18512, 10, -4 }, { -11488, 10, -4 }, { -1488, 10, -4 }, { -26488, 10, -4 }, { 28512, 10, -4 }, { 28512, 10, -4 }, { -16488, 10, -4 }, { 33512, 10, -4 }, { -31488, 10, -4 }, { -2742, 10, -3 }, { -34852, 10, -4 }, { -43512, 10, -4 }, { -2688, 10, -4 }, { 8262, 10, -4 }, { 8262, 10, -4 }, { -17314, 10, -4 }, { -10411, 10, -4 }, { 4338, 10, -4 }, { -2564, 10, -4 }, { -21237, 10, -4 }, { -21237, 10, -4 }, { -10411, 10, -4 }, { -17314, 10, -4 }, { 15412, 10, -4 }, { 15412, 10, -4 }, { 1612, 10, -4 }, { -25411, 10, -4 }, { -32314, 10, -4 }, { 31612, 10, -4 }, { 31612, 10, -4 }, { -21857, 10, -4 }, { -19588, 10, -4 }, { -11118, 10, -4 }, { 16612, 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 { 4, 4, 6, 6, 7, 13, 13, 14, 14, 16, 17, 18, 19, 22, 23, 26, 27, 28 }, aid2 { 26, 29, 15, 19, 14, 15, 16, 17, 18, 20, 22, 23, 20, 25, 25, 27, 28, 29 } } } } } }, 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 { 663, 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 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 '00000371E07B31000000000000000000000000000001200000003C40 8000000000000001C000001F00000800000C2CE1980E3204830006408802AD52D0008208002422 000888018E0CC80E263A84F53B873928E4C61198B9879899828E00000000000000000000000000 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 "3-[(4-fluorophenyl)-(1-piperidyl)methyl]-1-(2-furylmethyl) -4-hydroxy-6-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 "3-[(4-fluorophenyl)-(1-piperidinyl)methyl]-1-(2-furanylmet hyl)-4-hydroxy-6-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 "3-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1-(furan-2-ylmet hyl)-4-hydroxy-6-methylpyridin-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 "3-[(4-fluorophenyl)-piperidin-1-ylmethyl]-1-(furan-2-ylmet hyl)-4-hydroxy-6-methylpyridin-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 "3-[(4-fluorophenyl)-piperidin-1-yl-methyl]-1-(furan-2-ylme thyl)-6-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 "3-[(4-fluorophenyl)-piperidino-methyl]-1-(2-furfuryl)-4-hy droxy-6-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/C23H25FN2O3/c1-16-14-20(27)21(23(28)26(16)15-19-6 -5-13-29-19)22(25-11-3-2-4-12-25)17-7-9-18(24)10-8-17/h5-10,13-14,22,27H,2-4,1 1-12,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OPFNBADYICYCBD-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 { 32, 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 "396.18492083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25FN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C(=O)N1CC2=CC=CO2)C(C3=CC=C(C=C3)F)N4CCCCC4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C(=O)N1CC2=CC=CO2)C(C3=CC=C(C=C3)F)N4CCCCC4)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 "396.18492083" } }, count { heavy-atom 29, 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 } } }