PC-Compounds ::= { { id { id cid 54703807 }, 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 }, element { o, o, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 17, 53, 16, 23, 29, 25, 32, 27, 31, 8, 9, 10, 16, 20, 22, 14, 15, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 13, 40, 41, 42, 43, 16, 17, 18, 19, 21, 23, 44, 24, 45, 21, 26, 46, 27, 47, 48, 25, 25, 49, 50, 51, 52, 28, 30, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62 }, 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, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 14, bottom 15, below 33, 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, 61, 62 }, conformers { { x { { 63301, 10, -4 }, { 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 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 81097, 10, -4 }, { 63301, 10, -4 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 3732, 10, -3 }, { 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 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 77331, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 31951, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 68671, 10, -4 }, { 82386, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 93954, 10, -4 }, { 8531, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 } }, y { { 11012, 10, -4 }, { -18988, 10, -4 }, { 31012, 10, -4 }, { 41012, 10, -4 }, { -43933, 10, -4 }, { -3988, 10, -4 }, { -18988, 10, -4 }, { 1012, 10, -4 }, { 1012, 10, -4 }, { -13988, 10, -4 }, { -3988, 10, -4 }, { -18988, 10, -4 }, { -13988, 10, -4 }, { -3988, 10, -4 }, { 11012, 10, -4 }, { -13988, 10, -4 }, { 1012, 10, -4 }, { 16012, 10, -4 }, { 16012, 10, -4 }, { -13988, 10, -4 }, { -3988, 10, -4 }, { -28988, 10, -4 }, { 26012, 10, -4 }, { 26012, 10, -4 }, { 31012, 10, -4 }, { -18988, 10, -4 }, { -33988, 10, -4 }, { -2992, 10, -3 }, { 41012, 10, -4 }, { -37352, 10, -4 }, { -46012, 10, -4 }, { 46012, 10, -4 }, { -5188, 10, -4 }, { 5762, 10, -4 }, { 5762, 10, -4 }, { -19814, 10, -4 }, { -12911, 10, -4 }, { 1838, 10, -4 }, { -5064, 10, -4 }, { -23737, 10, -4 }, { -23737, 10, -4 }, { -12911, 10, -4 }, { -19814, 10, -4 }, { 12912, 10, -4 }, { 12912, 10, -4 }, { -888, 10, -4 }, { -27911, 10, -4 }, { -34814, 10, -4 }, { 29112, 10, -4 }, { -24357, 10, -4 }, { -22088, 10, -4 }, { -13618, 10, -4 }, { 14112, 10, -4 }, { -23856, 10, -4 }, { 41012, 10, -4 }, { 47212, 10, -4 }, { 41012, 10, -4 }, { -36704, 10, -4 }, { -51676, 10, -4 }, { 51382, 10, -4 }, { 49112, 10, -4 }, { 40643, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 14, 14, 15, 15, 17, 18, 19, 20, 23, 24, 27, 28, 30 }, aid2 { 27, 31, 16, 20, 15, 16, 17, 18, 19, 21, 23, 24, 21, 25, 25, 28, 30, 31 } } } } } }, 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 { 73, 10, 1 } }, { 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001200000003C40 8000000000000001C000001E00000800000C2CE198063206830006408802AD52D0008208002422 000888018E8CC80F263A84F53B87392AE4C6119AB987B8D9B38E20000100000040004000020000 008000000000000000'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-[(3,4-dimethoxyphenyl)-(1-piperidyl)methyl]-1-(2-furylme thyl)-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-[(3,4-dimethoxyphenyl)-(1-piperidinyl)methyl]-1-(2-furan ylmethyl)-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-[(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-1-(furan-2- ylmethyl)-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-[(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-1-(furan-2- ylmethyl)-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-[(3,4-dimethoxyphenyl)-piperidin-1-yl-methyl]-1-(furan-2 -ylmethyl)-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-[(3,4-dimethoxyphenyl)-piperidino-methyl]-1-(2-furfuryl) -4-hydroxy-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/C25H30N2O5/c1-17-14-20(28)23(25(29)27(17)16-19-8- 7-13-32-19)24(26-11-5-4-6-12-26)18-9-10-21(30-2)22(15-18)31-3/h7-10,13-15,24,2 8H,4-6,11-12,16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MQZBGDMDRWHZJC-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.21547206" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.5" }, { 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)OC)OC)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)OC)OC)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 { 754, 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 "438.21547206" } }, count { heavy-atom 32, 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 } } }