PC-Compounds ::= { { id { id cid 9799246 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 8, 11, 14, 13, 16, 17, 15, 18, 19, 17, 22, 17, 23, 10, 13, 25, 11, 12, 15, 26, 12, 27, 28, 29, 30, 31, 32, 33, 34, 16, 35, 36, 37, 38, 39, 40, 20, 21, 21, 41, 42, 43, 44, 24, 46, 24, 45, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 9, above 11, top 12, bottom 15, below 26, 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 }, conformers { { x { { 24678, 10, -4 }, { 42162, 10, -4 }, { 7116, 10, -3 }, { 88481, 10, -4 }, { 3584, 10, -3 }, { 105801, 10, -4 }, { 97141, 10, -4 }, { 7116, 10, -3 }, { 5316, 10, -3 }, { 62221, 10, -4 }, { 62221, 10, -4 }, { 5316, 10, -3 }, { 7982, 10, -3 }, { 7982, 10, -3 }, { 44519, 10, -4 }, { 88481, 10, -4 }, { 97141, 10, -4 }, { 2672, 10, -3 }, { 34756, 10, -4 }, { 2, 10, 0 }, { 24967, 10, -4 }, { 114461, 10, -4 }, { 105801, 10, -4 }, { 114461, 10, -4 }, { 71208, 10, -4 }, { 53196, 10, -4 }, { 66267, 10, -4 }, { 58284, 10, -4 }, { 58284, 10, -4 }, { 66267, 10, -4 }, { 51069, 10, -4 }, { 47051, 10, -4 }, { 83806, 10, -4 }, { 75835, 10, -4 }, { 75835, 10, -4 }, { 83806, 10, -4 }, { 40552, 10, -4 }, { 48523, 10, -4 }, { 90601, 10, -4 }, { 94586, 10, -4 }, { 1497, 10, -3 }, { 15869, 10, -4 }, { 2686, 10, -3 }, { 19293, 10, -4 }, { 105801, 10, -4 }, { 119831, 10, -4 }, { 119831, 10, -4 } }, y { { -22083, 10, -4 }, { 847, 10, -3 }, { -7917, 10, -4 }, { 2083, 10, -4 }, { -8191, 10, -4 }, { 2083, 10, -4 }, { 17083, 10, -4 }, { 2083, 10, -4 }, { -8125, 10, -4 }, { 743, 10, -3 }, { -13263, 10, -4 }, { 2292, 10, -4 }, { 7083, 10, -4 }, { -12917, 10, -4 }, { -13158, 10, -4 }, { -7917, 10, -4 }, { 7083, 10, -4 }, { -12294, 10, -4 }, { 175, 10, -3 }, { -4888, 10, -4 }, { 3791, 10, -4 }, { 7083, 10, -4 }, { 22083, 10, -4 }, { 17083, 10, -4 }, { 8283, 10, -4 }, { -14325, 10, -4 }, { 12128, 10, -4 }, { 1222, 10, -3 }, { -18053, 10, -4 }, { -17961, 10, -4 }, { 8129, 10, -4 }, { 1231, 10, -4 }, { 11833, 10, -4 }, { 11833, 10, -4 }, { -17666, 10, -4 }, { -17666, 10, -4 }, { -17923, 10, -4 }, { -17892, 10, -4 }, { -13743, 10, -4 }, { -684, 10, -3 }, { -1264, 10, -4 }, { -9512, 10, -4 }, { 9695, 10, -4 }, { 6291, 10, -4 }, { 28283, 10, -4 }, { 3983, 10, -4 }, { 20183, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 22, 23 }, aid2 { 17, 22, 17, 23, 10, 15, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 477, 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 6 }, { 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 3 }, { 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 '00000371E07BB0000000000000000000000000000001600000002C58 B0000000000000B18000001E00000000000D28C192043D9097081000A800317774008080291102 A009502138641080489240C940140408080622C000211500000C00000000000000000000000000 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-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2- a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione" }, { 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-[[2-(2-pyrimidinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2 -a]pyrazin-7-yl]methyl]pyrrolidine-2,5-dione" }, { 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-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyri do[1,2-a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione" }, { 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-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2- a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione" }, { 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-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2- a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione" }, { 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-(2-pyrimidyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a ]pyrazin-7-yl]methyl]pyrrolidine-2,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12 -21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UXWBIYCPUVWKHP-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 { 2, 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 "329.18517499" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H23N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "329.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2CN(CCN2CC1CN3C(=O)CCC3=O)C4=NC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2CN(CCN2CC1CN3C(=O)CCC3=O)C4=NC=CC=N4" }, { 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 { 696, 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 "329.18517499" } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }