PC-Compounds ::= { { id { id cid 58169010 }, 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, 63, 64, 65, 66, 67, 68 }, element { o, o, o, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 21, 33, 34, 10, 11, 13, 12, 15, 45, 13, 17, 8, 9, 12, 36, 10, 37, 38, 11, 39, 40, 41, 42, 43, 44, 14, 16, 46, 19, 20, 18, 21, 18, 47, 48, 22, 49, 23, 50, 24, 25, 27, 25, 28, 26, 51, 52, 53, 29, 30, 54, 55, 56, 57, 58, 59, 31, 60, 32, 61, 33, 62, 33, 63, 35, 64, 65, 66, 67, 68 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 75252, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 89282, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 75062, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 4, 10, 0 }, { -2, 10, 0 }, { -55, 10, -1 }, { 5, 10, -1 }, { 4, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { -25, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { -35, 10, -1 }, { 7, 10, 0 }, { -4, 10, 0 }, { 7, 10, 0 }, { 7, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { -55, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { -65, 10, -1 }, { -7, 10, 0 }, { 281, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 369, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -312, 10, -2 }, { 519, 10, -2 }, { 519, 10, -2 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { 762, 10, -2 }, { 64631, 10, -4 }, { 731, 10, -2 }, { 75369, 10, -4 }, { 75369, 10, -4 }, { 731, 10, -2 }, { 64631, 10, -4 }, { -531, 10, -2 }, { -288, 10, -2 }, { -612, 10, -2 }, { -369, 10, -2 }, { -70826, 10, -4 }, { -63923, 10, -4 }, { -64631, 10, -4 }, { -731, 10, -2 }, { -75369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 13, 14, 15, 15, 16, 17, 19, 20, 22, 23, 26, 26, 29, 30, 31, 32 }, aid2 { 13, 17, 14, 16, 19, 20, 18, 18, 22, 23, 25, 25, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 675, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371F07B30000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000D0CE19A063FF693C81400A802B77774008288293522 2009D8213E6CD88C2672C4BD9B863928ECD413C8E9A79CC8E08E20000240000000004000048000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)acetyl]-2-p yridyl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)-1-oxoethyl ]-2-pyridinyl]-4-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)acet yl]pyridin-2-yl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)acetyl]pyri din-2-yl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3,5-dimethylphenyl)-1-[4-[2-(4-ethoxyphenyl)ethanoyl]py ridin-2-yl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3,5-dimethylphenyl)-1-[4-(2-p-phenetylacetyl)-2-pyridyl ]isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H33N3O3/c1-4-35-26-7-5-22(6-8-26)18-27(33)24-9 -12-30-28(19-24)32-13-10-23(11-14-32)29(34)31-25-16-20(2)15-21(3)17-25/h5-9,12 ,15-17,19,23H,4,10-11,13-14,18H2,1-3H3,(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZGIKDODYFLSBGE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.25219192" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H33N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)CC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC(= CC(=C4)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)CC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC(= CC(=C4)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 715, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.25219192" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }