PC-Compounds ::= { { id { id cid 70721137 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 12, 13, 16, 8, 10, 12, 9, 11, 13, 16, 21, 44, 25, 29, 9, 31, 32, 33, 34, 15, 16, 35, 14, 36, 37, 13, 17, 38, 39, 18, 19, 20, 40, 41, 22, 42, 23, 43, 45, 46, 47, 25, 48, 49, 24, 50, 24, 51, 52, 26, 27, 28, 30, 53, 54, 55, 56, 30, 57, 58 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 15, bottom 16, below 35, 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 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 49272, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 5135, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { 5, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 35, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 55, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { -55, 10, -1 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -19, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 12, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -69, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 }, { -531, 10, -2 }, { -29631, 10, -4 }, { -319, 10, -2 }, { -40369, 10, -4 }, { -531, 10, -2 }, { -612, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 15, 15, 18, 19, 22, 23, 25, 26, 27, 29 }, aid2 { 25, 29, 16, 18, 19, 22, 23, 24, 24, 26, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 605, 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 4 }, { 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 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 '00000371E07BB0000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000C28C19E043E8093C81000A803357754008280203102 2008D8A1B864980860F2C095B1942008609600C8C8071888808E00000000000000000000000000 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 "2-(4-butyl-2,3-dioxo-piperazin-1-yl)-N-[(3-methyl-2-pyridy l)methyl]-2-phenyl-acetamide" }, { 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 "2-(4-butyl-2,3-dioxo-1-piperazinyl)-N-[(3-methyl-2-pyridin yl)methyl]-2-phenylacetamide" }, { 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 "2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methylpyr idin-2-yl)methyl]-2-phenylacetamide" }, { 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 "2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methylpyridin-2- yl)methyl]-2-phenylacetamide" }, { 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 "2-[4-butyl-2,3-bis(oxidanylidene)piperazin-1-yl]-N-[(3-met hylpyridin-2-yl)methyl]-2-phenyl-ethanamide" }, { 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 "2-(4-butyl-2,3-diketo-piperazino)-N-[(3-methyl-2-pyridyl)m ethyl]-2-phenyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H28N4O3/c1-3-4-13-26-14-15-27(23(30)22(26)29)2 0(18-10-6-5-7-11-18)21(28)25-16-19-17(2)9-8-12-24-19/h5-12,20H,3-4,13-16H2,1-2 H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QCAQSTKQWIXLIB-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 { 25, 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 "408.21614077" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCN1CCN(C(=O)C1=O)C(C2=CC=CC=C2)C(=O)NCC3=C(C=CC=N3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCN1CCN(C(=O)C1=O)C(C2=CC=CC=C2)C(=O)NCC3=C(C=CC=N3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 826, 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 "408.21614077" } }, count { heavy-atom 30, 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 } } }