PC-Compounds ::= { { id { id cid 9360061 }, 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 }, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 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, 14, 14, 14, 15, 15, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 13, 16, 18, 8, 16, 43, 13, 16, 17, 18, 19, 20, 21, 22, 23, 9, 10, 13, 11, 31, 32, 12, 33, 34, 14, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 18, 44, 45, 21, 46, 47, 22, 48, 49, 50, 51, 52, 53, 24, 25, 26, 27, 28, 54, 29, 30, 55, 56, 57, 29, 58, 59, 60, 61, 62 }, order { double, 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, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 44694, 10, -4 }, { 65385, 10, -4 }, { 75566, 10, -4 }, { 47784, 10, -4 }, { 57295, 10, -4 }, { 82611, 10, -4 }, { 98791, 10, -4 }, { 41906, 10, -4 }, { 37568, 10, -4 }, { 37568, 10, -4 }, { 27818, 10, -4 }, { 27818, 10, -4 }, { 47784, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57295, 10, -4 }, { 65385, 10, -4 }, { 7452, 10, -3 }, { 91746, 10, -4 }, { 81565, 10, -4 }, { 99836, 10, -4 }, { 89656, 10, -4 }, { 106881, 10, -4 }, { 116017, 10, -4 }, { 105836, 10, -4 }, { 124107, 10, -4 }, { 117062, 10, -4 }, { 113926, 10, -4 }, { 123061, 10, -4 }, { 133242, 10, -4 }, { 37568, 10, -4 }, { 43612, 10, -4 }, { 43612, 10, -4 }, { 37568, 10, -4 }, { 22971, 10, -4 }, { 30508, 10, -4 }, { 30508, 10, -4 }, { 22971, 10, -4 }, { 13955, 10, -4 }, { 1731, 10, -3 }, { 1731, 10, -3 }, { 13955, 10, -4 }, { 45868, 10, -4 }, { 68852, 10, -4 }, { 60925, 10, -4 }, { 88279, 10, -4 }, { 96206, 10, -4 }, { 78848, 10, -4 }, { 75606, 10, -4 }, { 102554, 10, -4 }, { 105796, 10, -4 }, { 93122, 10, -4 }, { 85196, 10, -4 }, { 100172, 10, -4 }, { 110896, 10, -4 }, { 11771, 10, -3 }, { 123228, 10, -4 }, { 113278, 10, -4 }, { 128077, 10, -4 }, { 13072, 10, -3 }, { 138906, 10, -4 }, { 135764, 10, -4 } }, y { { 1522, 10, -4 }, { -26957, 10, -4 }, { -19214, 10, -4 }, { -24169, 10, -4 }, { -11079, 10, -4 }, { -3391, 10, -4 }, { 8365, 10, -4 }, { -16079, 10, -4 }, { -25089, 10, -4 }, { -7069, 10, -4 }, { -27314, 10, -4 }, { -4844, 10, -4 }, { -7989, 10, -4 }, { -21079, 10, -4 }, { -11079, 10, -4 }, { -21079, 10, -4 }, { -5201, 10, -4 }, { -9269, 10, -4 }, { -7458, 10, -4 }, { 6554, 10, -4 }, { -158, 10, -3 }, { 12432, 10, -4 }, { 14243, 10, -4 }, { 10175, 10, -4 }, { 24188, 10, -4 }, { 16053, 10, -4 }, { 23, 10, -3 }, { 30066, 10, -4 }, { 25998, 10, -4 }, { 11986, 10, -4 }, { -31289, 10, -4 }, { -26468, 10, -4 }, { -569, 10, -3 }, { -869, 10, -4 }, { -3118, 10, -3 }, { -329, 10, -2 }, { 742, 10, -4 }, { -979, 10, -4 }, { -197, 10, -2 }, { -26665, 10, -4 }, { -5493, 10, -4 }, { -12459, 10, -4 }, { -30066, 10, -4 }, { -61, 10, -4 }, { -894, 10, -4 }, { -12598, 10, -4 }, { -11765, 10, -4 }, { 12127, 10, -4 }, { 4845, 10, -4 }, { -7153, 10, -4 }, { 129, 10, -4 }, { 17572, 10, -4 }, { 16739, 10, -4 }, { 2671, 10, -3 }, { -418, 10, -4 }, { -5936, 10, -4 }, { 878, 10, -4 }, { 36232, 10, -4 }, { 29643, 10, -4 }, { 6322, 10, -4 }, { 9464, 10, -4 }, { 1765, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 23, 24, 25, 26, 28 }, aid2 { 24, 25, 26, 28, 29, 29 } } } } } }, 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 { 665, 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 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 '00000371F07BB0000000000000000000000000000001600000003C40 00000600000000010000001E00100000000C88C1980433C083C000008802255250008200002102 00088801886488886032C091B1942008689722C8C8071888C08E80000040001200000000008000 240000000000000000'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 "3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxo-ethyl]-1 ,3-diazaspiro[4.6]undecane-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 "3-[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]-1, 3-diazaspiro[4.6]undecane-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 "3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1, 3-diazaspiro[4.6]undecane-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 "3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1, 3-diazaspiro[4.6]undecane-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 "3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxidanyliden e-ethyl]-1,3-diazaspiro[4.6]undecane-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-[2-[4-(2,3-dimethylphenyl)piperazino]-2-keto-ethyl]-1,3- diazaspiro[4.6]undecane-2,4-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/C23H32N4O3/c1-17-8-7-9-19(18(17)2)25-12-14-26(15- 13-25)20(28)16-27-21(29)23(24-22(27)30)10-5-3-4-6-11-23/h7-9H,3-6,10-16H2,1-2H 3,(H,24,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMOULLOONONUBA-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 { 31, 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 "412.24744090" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H32N4O3" }, { 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 "CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CN3C(=O)C4(CCCCCC4)NC3=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CN3C(=O)C4(CCCCCC4)NC3=O)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 { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.24744090" } }, 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 } } }