PC-Compounds ::= { { id { id cid 54703804 }, 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 }, element { 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, 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, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 16, 53, 15, 24, 28, 26, 30, 7, 8, 9, 15, 19, 21, 13, 14, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 12, 39, 40, 41, 42, 15, 16, 17, 18, 20, 22, 43, 23, 44, 20, 25, 45, 26, 46, 47, 24, 48, 24, 49, 50, 51, 52, 27, 29, 54, 31, 55, 56, 30, 57, 58, 59, 60, 61 }, 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, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 13, bottom 14, below 32, 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 }, conformers { { x { { 63301, 10, -4 }, { 45981, 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 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 81097, 10, -4 }, { 3732, 10, -3 }, { 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 }, { 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 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 93954, 10, -4 }, { 8531, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 } }, y { { 6012, 10, -4 }, { -23988, 10, -4 }, { 36012, 10, -4 }, { -48933, 10, -4 }, { -8988, 10, -4 }, { -23988, 10, -4 }, { -3988, 10, -4 }, { -3988, 10, -4 }, { -18988, 10, -4 }, { -8988, 10, -4 }, { -23988, 10, -4 }, { -18988, 10, -4 }, { -8988, 10, -4 }, { 6012, 10, -4 }, { -18988, 10, -4 }, { -3988, 10, -4 }, { 11012, 10, -4 }, { 11012, 10, -4 }, { -18988, 10, -4 }, { -8988, 10, -4 }, { -33988, 10, -4 }, { 21012, 10, -4 }, { 21012, 10, -4 }, { 26012, 10, -4 }, { -23988, 10, -4 }, { -38988, 10, -4 }, { -3492, 10, -3 }, { 41012, 10, -4 }, { -42352, 10, -4 }, { -51012, 10, -4 }, { 51012, 10, -4 }, { -10188, 10, -4 }, { 762, 10, -4 }, { 762, 10, -4 }, { -24814, 10, -4 }, { -17911, 10, -4 }, { -3162, 10, -4 }, { -10064, 10, -4 }, { -28737, 10, -4 }, { -28737, 10, -4 }, { -17911, 10, -4 }, { -24814, 10, -4 }, { 7912, 10, -4 }, { 7912, 10, -4 }, { -5888, 10, -4 }, { -32911, 10, -4 }, { -39814, 10, -4 }, { 24112, 10, -4 }, { 24112, 10, -4 }, { -29357, 10, -4 }, { -27088, 10, -4 }, { -18618, 10, -4 }, { 9112, 10, -4 }, { -28856, 10, -4 }, { 42089, 10, -4 }, { 35186, 10, -4 }, { -41704, 10, -4 }, { -56676, 10, -4 }, { 51012, 10, -4 }, { 57212, 10, -4 }, { 51012, 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, 29 }, aid2 { 26, 30, 15, 19, 14, 15, 16, 17, 18, 20, 22, 23, 20, 24, 24, 27, 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 { 69, 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 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 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 000888018E0CC80E263A84F53B873928E4C61198B98798D9A38E20000000000000004000000000 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-ethoxyphenyl)-(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-ethoxyphenyl)-(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-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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 "1-(2-furfuryl)-4-hydroxy-6-methyl-3-[piperidino(p-phenetyl )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/C25H30N2O4/c1-3-30-20-11-9-19(10-12-20)24(26-13-5 -4-6-14-26)23-22(28)16-18(2)27(25(23)29)17-21-8-7-15-31-21/h7-12,15-16,24,28H, 3-6,13-14,17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SKBOWHGJCLLDQF-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 { 34, 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 "422.22055744" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)C(C2=C(C=C(N(C2=O)CC3=CC=CO3)C)O)N4CCCCC4" }, { 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 { 662, 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 "422.22055744" } }, count { heavy-atom 31, 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 } } }