PC-Compounds ::= { { id { id cid 52120478 }, 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 }, element { cl, o, o, n, 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, 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, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 13, 19, 24, 11, 12, 14, 13, 15, 16, 7, 19, 24, 9, 10, 13, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 19, 40, 41, 17, 42, 43, 18, 44, 45, 20, 21, 46, 22, 23, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 25, 26, 27, 28, 60, 29, 61, 30, 62, 30, 63 }, order { single, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2181, 10, -3 }, { 48907, 10, -4 }, { 47861, 10, -4 }, { 57567, 10, -4 }, { 66227, 10, -4 }, { 39771, 10, -4 }, { 3308, 10, -3 }, { 57567, 10, -4 }, { 48907, 10, -4 }, { 66227, 10, -4 }, { 48907, 10, -4 }, { 66227, 10, -4 }, { 57567, 10, -4 }, { 57567, 10, -4 }, { 66227, 10, -4 }, { 74888, 10, -4 }, { 57567, 10, -4 }, { 83548, 10, -4 }, { 48907, 10, -4 }, { 57567, 10, -4 }, { 48907, 10, -4 }, { 92208, 10, -4 }, { 83548, 10, -4 }, { 3808, 10, -3 }, { 34013, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 52198, 10, -4 }, { 46786, 10, -4 }, { 42801, 10, -4 }, { 72333, 10, -4 }, { 68348, 10, -4 }, { 42801, 10, -4 }, { 46786, 10, -4 }, { 68348, 10, -4 }, { 72333, 10, -4 }, { 59688, 10, -4 }, { 63673, 10, -4 }, { 72333, 10, -4 }, { 68348, 10, -4 }, { 70902, 10, -4 }, { 78873, 10, -4 }, { 57567, 10, -4 }, { 78178, 10, -4 }, { 63767, 10, -4 }, { 57567, 10, -4 }, { 51367, 10, -4 }, { 45807, 10, -4 }, { 43537, 10, -4 }, { 52007, 10, -4 }, { 89108, 10, -4 }, { 97577, 10, -4 }, { 95308, 10, -4 }, { 89748, 10, -4 }, { 83548, 10, -4 }, { 77348, 10, -4 }, { 46056, 10, -4 }, { 20423, 10, -4 }, { 39467, 10, -4 }, { 13834, 10, -4 } }, y { { -61783, 10, -4 }, { 36783, 10, -4 }, { -23162, 10, -4 }, { 1783, 10, -4 }, { 36783, 10, -4 }, { -915, 10, -3 }, { -16581, 10, -4 }, { 21783, 10, -4 }, { 16783, 10, -4 }, { 16783, 10, -4 }, { 6783, 10, -4 }, { 6783, 10, -4 }, { 31783, 10, -4 }, { -8217, 10, -4 }, { 46783, 10, -4 }, { 31783, 10, -4 }, { 51783, 10, -4 }, { 36783, 10, -4 }, { -13217, 10, -4 }, { 61783, 10, -4 }, { 46783, 10, -4 }, { 31783, 10, -4 }, { 46783, 10, -4 }, { -25241, 10, -4 }, { -34377, 10, -4 }, { -42467, 10, -4 }, { -35422, 10, -4 }, { -51602, 10, -4 }, { -44558, 10, -4 }, { -52648, 10, -4 }, { 24883, 10, -4 }, { 22609, 10, -4 }, { 15707, 10, -4 }, { 15707, 10, -4 }, { 22609, 10, -4 }, { 786, 10, -3 }, { 957, 10, -4 }, { 957, 10, -4 }, { 786, 10, -3 }, { -14043, 10, -4 }, { -714, 10, -3 }, { 45706, 10, -4 }, { 52609, 10, -4 }, { 27034, 10, -4 }, { 27034, 10, -4 }, { 45583, 10, -4 }, { 39883, 10, -4 }, { 61783, 10, -4 }, { 67983, 10, -4 }, { 61783, 10, -4 }, { 52152, 10, -4 }, { 43683, 10, -4 }, { 41414, 10, -4 }, { 26414, 10, -4 }, { 28683, 10, -4 }, { 37152, 10, -4 }, { 46783, 10, -4 }, { 52983, 10, -4 }, { 46783, 10, -4 }, { -41819, 10, -4 }, { -30406, 10, -4 }, { -56618, 10, -4 }, { -45206, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 25, 25, 26, 27, 28, 29 }, aid2 { 19, 24, 7, 19, 24, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 521, 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 0 }, { 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 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 "2021.05.07" }, value binary '00000371F07BB0000400000000000000000000000001600000003C40 0000000000000001C000001E02080000000D02C19A24320083000440AA02217210009200002C05 001A8821B80ED80A66B281B7399F310064CE0198A9879CC8208E04000000000000000800000000 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 "1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-di isobutyl-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 "2021.05.07" }, value sval "1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-bi s(2-methylpropyl)-4-piperidinecarboxamide" }, { 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 "1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-bis(2-methylpropyl)piperidine-4-carboxamide" }, { 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 "1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-bi s(2-methylpropyl)piperidine-4-carboxamide" }, { 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 "1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-bi s(2-methylpropyl)piperidine-4-carboxamide" }, { 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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-di isobutyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H33ClN4O2/c1-16(2)13-28(14-17(3)4)23(29)19-9-1 1-27(12-10-19)15-21-25-26-22(30-21)18-5-7-20(24)8-6-18/h5-8,16-17,19H,9-15H2,1 -4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JFRGZOXTJHWLPY-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 { 45, 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 "432.2292040" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H33ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CN(CC(C)C)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CN(CC(C)C)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl" }, { 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 { 625, 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 "432.2292040" } }, count { heavy-atom 30, 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 } } }