PC-Compounds ::= { { id { id cid 56538108 }, 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 }, 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, 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, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 8, 18, 24, 5, 10, 11, 6, 8, 29, 8, 9, 25, 7, 13, 26, 12, 27, 28, 16, 17, 14, 30, 31, 15, 32, 33, 18, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 19, 45, 20, 46, 21, 22, 47, 22, 48, 23, 49, 50, 24, 51, 52 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 8, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 26, parity any, 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 }, conformers { { x { { 63301, 10, -4 }, { 80052, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63871, 10, -4 }, { 45981, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 49272, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 57975, 10, -4 }, { 45981, 10, -4 }, { 63317, 10, -4 }, { 80606, 10, -4 } }, y { { -15194, 10, -4 }, { 35684, 10, -4 }, { -10194, 10, -4 }, { -194, 10, -4 }, { -15194, 10, -4 }, { 4806, 10, -4 }, { 14806, 10, -4 }, { -10194, 10, -4 }, { -25194, 10, -4 }, { -194, 10, -4 }, { -15194, 10, -4 }, { 19806, 10, -4 }, { -194, 10, -4 }, { 4806, 10, -4 }, { -10194, 10, -4 }, { -30194, 10, -4 }, { -30194, 10, -4 }, { 29806, 10, -4 }, { -40194, 10, -4 }, { -40194, 10, -4 }, { 35684, 10, -4 }, { -45194, 10, -4 }, { 45194, 10, -4 }, { 45194, 10, -4 }, { -8994, 10, -4 }, { 7906, 10, -4 }, { 20632, 10, -4 }, { 13729, 10, -4 }, { 2906, 10, -4 }, { -1271, 10, -4 }, { 5632, 10, -4 }, { -19944, 10, -4 }, { -19944, 10, -4 }, { 1398, 10, -3 }, { 20882, 10, -4 }, { -5564, 10, -4 }, { -3294, 10, -4 }, { 5175, 10, -4 }, { 10175, 10, -4 }, { 7906, 10, -4 }, { -564, 10, -4 }, { -4825, 10, -4 }, { -7094, 10, -4 }, { -15564, 10, -4 }, { -27094, 10, -4 }, { -27094, 10, -4 }, { -43294, 10, -4 }, { -43294, 10, -4 }, { 33768, 10, -4 }, { -51394, 10, -4 }, { 5021, 10, -3 }, { 5021, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 6, 9, 9, 16, 17, 18, 19, 20, 21, 23 }, aid2 { 18, 24, 8, 13, 16, 17, 19, 20, 21, 22, 22, 23, 24 } } } } } }, 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 { 365, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 9 }, { 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 '00000371E07B30000000000000000000000000000001200000003000 0000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420 000888818E0CC80C663284B53B963928E4D61188A987BCC8A08E00000000000000000000000000 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 "2-(diethylamino)-N-[3-(2-furyl)-1-methyl-propyl]-2-phenyl- acetamide" }, { 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 "2-(diethylamino)-N-[4-(2-furanyl)butan-2-yl]-2-phenylaceta mide" }, { 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 "2-(diethylamino)-N-[4-(furan-2-yl)butan-2-yl]-2-phe nylacetamide" }, { 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 "2-(diethylamino)-N-[4-(furan-2-yl)butan-2-yl]-2-phenylacet amide" }, { 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 "2-(diethylamino)-N-[4-(furan-2-yl)butan-2-yl]-2-phenyl-eth anamide" }, { 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 "2-(diethylamino)-N-[3-(2-furyl)-1-methyl-propyl]-2-phenyl- acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H28N2O2/c1-4-22(5-2)19(17-10-7-6-8-11-17)20(23 )21-16(3)13-14-18-12-9-15-24-18/h6-12,15-16,19H,4-5,13-14H2,1-3H3,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CKYZCOLSGKJUOH-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 { 39, 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 "328.215078140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H28N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)C(C1=CC=CC=C1)C(=O)NC(C)CCC2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)C(C1=CC=CC=C1)C(=O)NC(C)CCC2=CC=CO2" }, { 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 { 455, 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 "328.215078140" } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }