PC-Compounds ::= { { id { id cid 60264831 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 17, 24, 8, 13, 7, 13, 26, 8, 14, 33, 8, 10, 25, 11, 13, 15, 27, 28, 29, 16, 18, 19, 30, 17, 31, 32, 20, 34, 21, 35, 22, 36, 37, 38, 39, 40, 41, 21, 42, 43, 23, 44, 24, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 25, 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 }, conformers { { x { { 3732, 10, -3 }, { 88712, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 72532, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 2866, 10, -3 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 66592, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 66635, 10, -4 }, { 71978, 10, -4 }, { 89266, 10, -4 } }, y { { -25194, 10, -4 }, { 35684, 10, -4 }, { -194, 10, -4 }, { -10194, 10, -4 }, { -10194, 10, -4 }, { 14806, 10, -4 }, { -194, 10, -4 }, { 4806, 10, -4 }, { -25194, 10, -4 }, { 4806, 10, -4 }, { -30194, 10, -4 }, { -30194, 10, -4 }, { -15194, 10, -4 }, { 19806, 10, -4 }, { -30194, 10, -4 }, { -40194, 10, -4 }, { 29806, 10, -4 }, { -25194, 10, -4 }, { -40194, 10, -4 }, { -40194, 10, -4 }, { -45194, 10, -4 }, { 35684, 10, -4 }, { 45194, 10, -4 }, { 45194, 10, -4 }, { -3294, 10, -4 }, { -13294, 10, -4 }, { 10175, 10, -4 }, { 7906, 10, -4 }, { -564, 10, -4 }, { -23994, 10, -4 }, { 1398, 10, -3 }, { 20882, 10, -4 }, { 17906, 10, -4 }, { -27094, 10, -4 }, { -43294, 10, -4 }, { -19825, 10, -4 }, { -22094, 10, -4 }, { -30564, 10, -4 }, { -40194, 10, -4 }, { -46394, 10, -4 }, { -40194, 10, -4 }, { -43294, 10, -4 }, { -51394, 10, -4 }, { 33768, 10, -4 }, { 5021, 10, -3 }, { 5021, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 9, 9, 11, 15, 16, 17, 20, 22, 23 }, aid2 { 17, 24, 10, 11, 15, 16, 20, 21, 22, 21, 23, 24 } } } } } }, 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 { 427, 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 2 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000001200000003000 0000000000000001C000001E00100000000C3CE19806320682C004408802A95290008208002420 000888818E0CC80E663684B53B973968E6F61198A98798D9228E00000000000800000000000000 100000000000000000'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 "N-[2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl]-2-isopropo xy-benzamide" }, { 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 "N-[1-(2-furanylmethylamino)-1-oxopropan-2-yl]-2-propan-2-y loxybenzamide" }, { 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 "N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-2-pr opan-2-yloxybenzamide" }, { 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 "N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-2-propan-2- yloxybenzamide" }, { 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 "N-[1-(furan-2-ylmethylamino)-1-oxidanylidene-propan-2-yl]- 2-propan-2-yloxy-benzamide" }, { 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 "N-[2-(2-furfurylamino)-2-keto-1-methyl-ethyl]-2-isopropoxy -benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H22N2O4/c1-12(2)24-16-9-5-4-8-15(16)18(22)20-1 3(3)17(21)19-11-14-7-6-10-23-14/h4-10,12-13H,11H2,1-3H3,(H,19,21)(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSYLFZKIMOAUOV-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 { 23, 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 "330.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)OC1=CC=CC=C1C(=O)NC(C)C(=O)NCC2=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 "CC(C)OC1=CC=CC=C1C(=O)NC(C)C(=O)NCC2=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 { 806, 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 "330.15795719" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }