PC-Compounds ::= { { id { id cid 70678142 }, 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 }, element { cl, cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 59, 60, 12, 17, 25, 58, 11, 13, 14, 11, 12, 17, 15, 16, 20, 10, 12, 18, 19, 17, 32, 33, 34, 35, 15, 36, 37, 16, 38, 39, 40, 41, 42, 43, 21, 23, 22, 24, 25, 44, 45, 26, 46, 27, 47, 28, 48, 29, 49, 50, 51, 30, 52, 31, 53, 30, 54, 31, 55, 56, 57 }, order { 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, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 50267, 10, -4 }, { 50267, 10, -4 }, { 30797, 10, -4 }, { 61282, 10, -4 }, { 107433, 10, -4 }, { 62433, 10, -4 }, { 47433, 10, -4 }, { 82433, 10, -4 }, { 35409, 10, -4 }, { 44069, 10, -4 }, { 52433, 10, -4 }, { 37488, 10, -4 }, { 67433, 10, -4 }, { 67433, 10, -4 }, { 77433, 10, -4 }, { 77433, 10, -4 }, { 51501, 10, -4 }, { 30409, 10, -4 }, { 25628, 10, -4 }, { 92433, 10, -4 }, { 39069, 10, -4 }, { 18936, 10, -4 }, { 21749, 10, -4 }, { 22537, 10, -4 }, { 97433, 10, -4 }, { 39069, 10, -4 }, { 9155, 10, -4 }, { 21749, 10, -4 }, { 12756, 10, -4 }, { 30409, 10, -4 }, { 6065, 10, -4 }, { 40425, 10, -4 }, { 48677, 10, -4 }, { 5351, 10, -3 }, { 46607, 10, -4 }, { 61607, 10, -4 }, { 6851, 10, -3 }, { 6851, 10, -3 }, { 61607, 10, -4 }, { 76357, 10, -4 }, { 83259, 10, -4 }, { 83259, 10, -4 }, { 76357, 10, -4 }, { 91357, 10, -4 }, { 98259, 10, -4 }, { 44439, 10, -4 }, { 20852, 10, -4 }, { 16379, 10, -4 }, { 26686, 10, -4 }, { 9851, 10, -3 }, { 91607, 10, -4 }, { 44439, 10, -4 }, { 5006, 10, -4 }, { 16379, 10, -4 }, { 1084, 10, -3 }, { 30409, 10, -4 }, { 0, 10, 0 }, { 110533, 10, -4 }, { 60267, 10, -4 }, { 60267, 10, -4 } }, y { { 25, 10, -1 }, { 0, 10, 0 }, { 102073, 10, -4 }, { 84472, 10, -4 }, { 113007, 10, -4 }, { 104347, 10, -4 }, { 95687, 10, -4 }, { 104347, 10, -4 }, { 8486, 10, -3 }, { 7986, 10, -3 }, { 104347, 10, -4 }, { 94642, 10, -4 }, { 95687, 10, -4 }, { 113007, 10, -4 }, { 95687, 10, -4 }, { 113007, 10, -4 }, { 86551, 10, -4 }, { 762, 10, -2 }, { 86939, 10, -4 }, { 104347, 10, -4 }, { 712, 10, -2 }, { 79508, 10, -4 }, { 712, 10, -2 }, { 9645, 10, -3 }, { 113007, 10, -4 }, { 612, 10, -2 }, { 81588, 10, -4 }, { 612, 10, -2 }, { 98529, 10, -4 }, { 562, 10, -2 }, { 91097, 10, -4 }, { 74844, 10, -4 }, { 75712, 10, -4 }, { 110453, 10, -4 }, { 106468, 10, -4 }, { 93566, 10, -4 }, { 89581, 10, -4 }, { 119113, 10, -4 }, { 115128, 10, -4 }, { 89581, 10, -4 }, { 93566, 10, -4 }, { 115128, 10, -4 }, { 119113, 10, -4 }, { 98241, 10, -4 }, { 102227, 10, -4 }, { 743, 10, -2 }, { 73612, 10, -4 }, { 743, 10, -2 }, { 101057, 10, -4 }, { 119113, 10, -4 }, { 115128, 10, -4 }, { 581, 10, -2 }, { 7698, 10, -3 }, { 581, 10, -2 }, { 104425, 10, -4 }, { 5, 10, 0 }, { 92386, 10, -4 }, { 118377, 10, -4 }, { 25, 10, -1 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 21, 22, 23, 24, 26, 27, 28, 29 }, aid2 { 21, 23, 22, 24, 26, 27, 28, 29, 30, 31, 30, 31 } } } } } }, 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 { 558, 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 3 }, { 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 6 }, { 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 '00000371E07B30000600000000000000000000000001600000003C60 80000000000000014000001E00000800000E00E198063100830002008802215210000200002000 000888010800888A70328095119420002887229888071D88C08F80000000000000000000000000 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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,3-diphenyl- pyrrolidine-2,5-dione;dihydrochloride" }, { 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-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-3,3-diphenylp yrrolidine-2,5-dione;dihydrochloride" }, { 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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,3-diphenylp yrrolidine-2,5-dione;dihydrochloride" }, { 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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,3-diphenylp yrrolidine-2,5-dione;dihydrochloride" }, { 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-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,3-diphenyl- pyrrolidine-2,5-dione;dihydrochloride" }, { 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-[[4-(2-hydroxyethyl)piperazino]methyl]-3,3-diphenyl-pyrr olidine-2,5-quinone;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H27N3O3.2ClH/c27-16-15-24-11-13-25(14-12-24)18 -26-21(28)17-23(22(26)29,19-7-3-1-4-8-19)20-9-5-2-6-10-20;;/h1-10,27H,11-18H2; 2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XCOWFHWZGUHTQM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.1585972" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29Cl2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCO)CN2C(=O)CC(C2=O)(C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCO)CN2C(=O)CC(C2=O)(C3=CC=CC=C3)C4=CC=CC=C4.Cl.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 { 641, 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 "465.1585972" } }, count { heavy-atom 31, 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 3, tautomers -1 } } }