PC-Compounds ::= { { id { id cid 45100462 }, 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, 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 } }, bonds { aid1 { 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, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30 }, aid2 { 20, 21, 27, 30, 29, 30, 9, 20, 21, 15, 16, 19, 17, 18, 22, 19, 20, 52, 10, 11, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 17, 42, 43, 18, 44, 45, 46, 47, 48, 49, 23, 23, 24, 50, 51, 53, 25, 26, 27, 54, 28, 55, 29, 29, 56, 57, 58 }, order { 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, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 133385, 10, -4 }, { 133385, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 139221, 10, -4 }, { 3732, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 101233, 10, -4 }, { 115263, 10, -4 }, { 14383, 10, -3 }, { 14383, 10, -3 } }, y { { -2, 10, 0 }, { 1, 10, 0 }, { 23047, 10, -4 }, { 6953, 10, -4 }, { -5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { -38, 10, -2 }, { -251, 10, -4 }, { -251, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { -81, 10, -2 }, { 162, 10, -2 }, { 312, 10, -2 }, { 69, 10, -2 }, { -12, 10, -2 }, { 10853, 10, -4 }, { 19147, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 19, 21, 24, 24, 25, 26, 27, 28 }, aid2 { 20, 21, 19, 20, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 685, 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 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 4 }, { 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 '00000371E07BB8000000000000000000000000000001200000003C60 81000000000048010000001E00100000000C2CC19807310E83C004008802215250008208002022 000888000E8CC89D662284B11BB4302A6CC7338EA847B0D0120E20000100000040004000020000 008000000000000000'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 "6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohe xyl-1H-pyrimidine-2,4-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 "6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-cyclohe xyl-1H-pyrimidine-2,4-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 "6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohe xyl-1H-pyrimidine-2,4-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 "6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohe xyl-1H-pyrimidine-2,4-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 "6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohe xyl-1H-pyrimidine-2,4-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 "3-cyclohexyl-6-(4-piperonylpiperazino)uracil" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H28N4O4/c27-21-13-20(23-22(28)26(21)17-4-2-1-3 -5-17)25-10-8-24(9-11-25)14-16-6-7-18-19(12-16)30-15-29-18/h6-7,12-13,17H,1-5, 8-11,14-15H2,(H,23,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LAIQMQCGEUEXCK-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 "412.21105539" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H28N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5" }, { 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 { 744, 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 "412.21105539" } }, 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 } } }