PC-Compounds ::= { { id { id cid 10453145 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 8, 22, 23, 8, 11, 12, 7, 16, 17, 6, 8, 9, 10, 7, 13, 30, 31, 32, 18, 20, 19, 21, 14, 33, 34, 15, 35, 36, 37, 38, 39, 15, 40, 41, 42, 43, 22, 44, 45, 23, 46, 47, 24, 48, 25, 49, 26, 50, 27, 51, 52, 53, 54, 55, 28, 56, 29, 57, 28, 58, 29, 59, 60, 61 }, order { double, 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, 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, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 13, bottom 7, below 30, parity counterclockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 8, 10, 0 }, { 2, 10, 0 }, { 8366, 10, -3 }, { 4, 10, 0 }, { 65, 10, -1 }, { 55, 10, -1 }, { 5, 10, 0 }, { 75, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 84706, 10, -4 }, { 92796, 10, -4 }, { 5, 10, 0 }, { 94487, 10, -4 }, { 99487, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 5634, 10, -3 }, { 5634, 10, -3 }, { 7366, 10, -3 }, { 7366, 10, -3 }, { 25, 10, -1 }, { 25, 10, -1 }, { 5634, 10, -3 }, { 5634, 10, -3 }, { 7366, 10, -3 }, { 7366, 10, -3 }, { 65, 10, -1 }, { 65, 10, -1 }, { 581, 10, -2 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 78506, 10, -4 }, { 84058, 10, -4 }, { 97812, 10, -4 }, { 89696, 10, -4 }, { 44631, 10, -4 }, { 469, 10, -2 }, { 55369, 10, -4 }, { 92571, 10, -4 }, { 100151, 10, -4 }, { 104503, 10, -4 }, { 103636, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 5097, 10, -3 }, { 5097, 10, -3 }, { 7903, 10, -3 }, { 7903, 10, -3 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 5097, 10, -3 }, { 5097, 10, -3 }, { 7903, 10, -3 }, { 7903, 10, -3 }, { 65, 10, -1 }, { 65, 10, -1 } }, y { { 866, 10, -3 }, { 866, 10, -3 }, { -5, 10, -1 }, { 866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 866, 10, -3 }, { 0, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -14945, 10, -4 }, { -933, 10, -4 }, { -866, 10, -3 }, { -17024, 10, -4 }, { -8364, 10, -4 }, { 1732, 10, -3 }, { -0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 1732, 10, -3 }, { 0, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { -5369, 10, -4 }, { 10781, 10, -4 }, { 14766, 10, -4 }, { -14945, 10, -4 }, { -21111, 10, -4 }, { 2712, 10, -4 }, { 4437, 10, -4 }, { -556, 10, -3 }, { -1403, 10, -3 }, { -1176, 10, -3 }, { -22921, 10, -4 }, { -19546, 10, -4 }, { -12008, 10, -4 }, { -3757, 10, -4 }, { 19441, 10, -4 }, { 23426, 10, -4 }, { -6106, 10, -4 }, { -2121, 10, -4 }, { -119, 10, -2 }, { 119, 10, -2 }, { -119, 10, -2 }, { 119, 10, -2 }, { 23426, 10, -4 }, { 19441, 10, -4 }, { -2121, 10, -4 }, { -6106, 10, -4 }, { -281, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 }, { 281, 10, -2 }, { -362, 10, -2 }, { 362, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 9, 9, 10, 10, 18, 19, 20, 21, 24, 25, 26, 27 }, aid2 { 13, 18, 20, 19, 21, 24, 25, 26, 27, 28, 29, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 495, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07B30000000000000000000000000000001600000003C60 80000000000000014000001E00000000000F00E198063200830004008802215210000200002000 000888010800880A20328095118720002086009888071C88C08F80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3R)-3-methyl-4-morpholino-2,2-diphenyl-1-pyrrolidin-1-yl- butan-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3R)-3-methyl-4-(4-morpholinyl)-2,2-diphenyl-1-(1-pyrrolid inyl)-1-butanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3R)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrro lidin-1-ylbutan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3R)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1 -ylbutan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3R)-3-methyl-4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1 -yl-butan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3R)-3-methyl-4-morpholino-2,2-diphenyl-1-pyrrolidino-buta n-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10 -4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H 2,1H3/t21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "INUNXTSAACVKJS-NRFANRHFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.246378268" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H32N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 328, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.246378268" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }