PC-Compounds ::= { { id { id cid 54703747 }, 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 }, 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, 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, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 16, 52, 15, 24, 27, 26, 28, 7, 8, 9, 15, 19, 21, 13, 14, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 15, 16, 17, 18, 20, 22, 40, 23, 41, 20, 25, 42, 26, 43, 44, 24, 45, 24, 46, 47, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58 }, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 13, bottom 14, below 29, 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 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 31951, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 } }, y { { 25, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { 187, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 63, 10, -2 }, { 306, 10, -2 }, { -156, 10, -2 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { 144, 10, -2 }, { 387, 10, -2 }, { -275, 10, -2 }, { -337, 10, -2 }, { -275, 10, -2 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -6, 10, -2 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 13, 13, 14, 14, 16, 17, 18, 19, 22, 23 }, aid2 { 15, 19, 14, 15, 16, 17, 18, 20, 22, 23, 20, 24, 24 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 602, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38000000000000000000000000000000000000003C40 80000000000000010000001E00000800000C2CE198063206830006008802255250008208002022 000888010E0CC80E263A84F11B85302864C61198B90798D8A38E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-1-(2-methoxyethyl)-3-[(4-methoxyphenyl)-(1-piper idyl)methyl]-6-methyl-pyridin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-1-(2-methoxyethyl)-3-[(4-methoxyphenyl)-(1-piper idinyl)methyl]-6-methyl-2-pyridinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-1-(2-methoxyethyl)-3-[(4-methoxyphenyl)-piperidi n-1-ylmethyl]-6-methylpyridin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-1-(2-methoxyethyl)-3-[(4-methoxyphenyl)-piperidi n-1-ylmethyl]-6-methylpyridin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-methoxyethyl)-3-[(4-methoxyphenyl)-piperidin-1-yl-met hyl]-6-methyl-4-oxidanyl-pyridin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-1-(2-methoxyethyl)-3-[(4-methoxyphenyl)-piperidi no-methyl]-6-methyl-2-pyridone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H30N2O4/c1-16-15-19(25)20(22(26)24(16)13-14-27 -2)21(23-11-5-4-6-12-23)17-7-9-18(28-3)10-8-17/h7-10,15,21,25H,4-6,11-14H2,1-3 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UKXNQBWEXOYXIV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 23, 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 "386.22055744" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H30N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C(=O)N1CCOC)C(C2=CC=C(C=C2)OC)N3CCCCC3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C(=O)N1CCOC)C(C2=CC=C(C=C2)OC)N3CCCCC3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 622, 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 "386.22055744" } }, count { heavy-atom 28, 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 } } }