PC-Compounds ::= { { id { id cid 67106919 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 13, 7, 9, 12, 14, 16, 19, 6, 7, 10, 11, 8, 28, 29, 30, 31, 9, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 13, 14, 15, 17, 18, 17, 20, 42, 23, 24, 21, 43, 22, 44, 22, 45, 46, 25, 47, 26, 48, 27, 49, 27, 50, 51 }, 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, double, single, single, double, single, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 33426, 10, -4 }, { 59674, 10, -4 }, { 46318, 10, -4 }, { 3732, 10, -3 }, { 42746, 10, -4 }, { 52531, 10, -4 }, { 39639, 10, -4 }, { 59209, 10, -4 }, { 56103, 10, -4 }, { 40684, 10, -4 }, { 3324, 10, -3 }, { 43211, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 50218, 10, -4 }, { 57794, 10, -4 }, { 35814, 10, -4 }, { 3417, 10, -3 }, { 63035, 10, -4 }, { 64678, 10, -4 }, { 62241, 10, -4 }, { 56308, 10, -4 }, { 34617, 10, -4 }, { 39405, 10, -4 }, { 4675, 10, -3 }, { 31314, 10, -4 }, { 27347, 10, -4 }, { 35167, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 } }, y { { 2684, 10, -4 }, { 6002, 10, -4 }, { -8884, 10, -4 }, { 20617, 10, -4 }, { -25832, 10, -4 }, { -27894, 10, -4 }, { -16327, 10, -4 }, { -20451, 10, -4 }, { -10946, 10, -4 }, { -35617, 10, -4 }, { -28939, 10, -4 }, { 621, 10, -4 }, { 8064, 10, -4 }, { 1757, 10, -3 }, { 25617, 10, -4 }, { 30617, 10, -4 }, { 33664, 10, -4 }, { 25617, 10, -4 }, { 15617, 10, -4 }, { 35617, 10, -4 }, { 20617, 10, -4 }, { 30617, 10, -4 }, { 34277, 10, -4 }, { 16957, 10, -4 }, { 34277, 10, -4 }, { 16957, 10, -4 }, { 25617, 10, -4 }, { -33647, 10, -4 }, { -3117, 10, -3 }, { -11448, 10, -4 }, { -19247, 10, -4 }, { -2533, 10, -3 }, { -17531, 10, -4 }, { -10072, 10, -4 }, { -4749, 10, -4 }, { -34338, 10, -4 }, { -41684, 10, -4 }, { -36896, 10, -4 }, { -23045, 10, -4 }, { -30865, 10, -4 }, { -34832, 10, -4 }, { 39558, 10, -4 }, { 9417, 10, -4 }, { 41817, 10, -4 }, { 17517, 10, -4 }, { 33717, 10, -4 }, { 39647, 10, -4 }, { 11587, 10, -4 }, { 39647, 10, -4 }, { 11587, 10, -4 }, { 25617, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 14, 15, 16, 16, 18, 18, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 14, 16, 19, 15, 17, 17, 20, 23, 24, 21, 22, 22, 25, 26, 27, 27 } } } } } }, 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 { 567, 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 2 }, { 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 '00000371E07B30000000000000000000000000000001600000003C58 8000000000005801F000001E00000000000E0CC19E043EC0B30C1800A803B57754008280203702 2008D821B864D80820FAC0D5B1842108608600C8C9071889C09F80000000000000000000000000 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-(3,3-dimethyl-1-piperidyl)-2-(2-phenylindolizin-3-yl)eth ane-1,2-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-(3,3-dimethyl-1-piperidinyl)-2-(2-phenyl-3-indolizinyl)e thane-1,2-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-(3,3-dimethylpiperidin-1-yl)-2-(2-phenylindolizin-3-yl)e thane-1,2-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-(3,3-dimethylpiperidin-1-yl)-2-(2-phenylindolizin-3-yl)e thane-1,2-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-(3,3-dimethylpiperidin-1-yl)-2-(2-phenylindolizin-3-yl)e thane-1,2-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-(3,3-dimethylpiperidino)-2-(2-phenylindolizin-3-yl)ethan e-1,2-dione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H24N2O2/c1-23(2)12-8-13-24(16-23)22(27)21(26)2 0-19(17-9-4-3-5-10-17)15-18-11-6-7-14-25(18)20/h3-7,9-11,14-15H,8,12-13,16H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZYTYYBSDBNCQFC-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 { 55, 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 "360.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCCN(C1)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4)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(CCCN(C1)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4)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 { 418, 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 "360.183778013" } }, count { heavy-atom 27, 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 } } }