PC-Compounds ::= { { id { id cid 56171999 }, 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, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 11, 13, 19, 26, 12, 15, 8, 15, 30, 9, 20, 21, 12, 16, 36, 12, 14, 27, 11, 28, 29, 13, 15, 17, 31, 32, 18, 33, 34, 35, 19, 37, 38, 22, 39, 23, 40, 24, 41, 42, 43, 44, 45, 46, 23, 47, 48, 25, 49, 26, 50, 51 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 8, above 5, top 12, bottom 14, below 27, 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 }, conformers { { x { { 54641, 10, -4 }, { 106032, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89852, 10, -4 }, { 92942, 10, -4 }, { 102942, 10, -4 }, { 75252, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 85991, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 75062, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 }, { 83913, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 83956, 10, -4 }, { 89298, 10, -4 }, { 106587, 10, -4 } }, y { { -25194, 10, -4 }, { 35684, 10, -4 }, { -194, 10, -4 }, { -10194, 10, -4 }, { -10194, 10, -4 }, { -30194, 10, -4 }, { 14806, 10, -4 }, { -194, 10, -4 }, { -25194, 10, -4 }, { -25194, 10, -4 }, { -30194, 10, -4 }, { 4806, 10, -4 }, { -30194, 10, -4 }, { 4806, 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 }, { -20445, 10, -4 }, { -20445, 10, -4 }, { -13294, 10, -4 }, { -34944, 10, -4 }, { -34944, 10, -4 }, { 10175, 10, -4 }, { 7906, 10, -4 }, { -564, 10, -4 }, { 17906, 10, -4 }, { 1398, 10, -3 }, { 20882, 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, 8, 10, 10, 13, 17, 18, 19, 22, 24, 25 }, aid2 { 19, 26, 14, 13, 17, 18, 22, 23, 24, 23, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 458, 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 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 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 '00000371E07B38000000000000000000000000000001200000003000 0000000000000001C000001E00100000000C2CE19806320683C004408802A95290008208002420 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 "2-[2-(dimethylamino)ethoxy]-N-[2-(2-furylmethylamino)-1-me thyl-2-oxo-ethyl]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 "2-[2-(dimethylamino)ethoxy]-N-[1-(2-furanylmethylamino)-1- oxopropan-2-yl]benzamide" }, { 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-[2-(dimethylamino)ethoxy]-N-[1-(furan-2-ylmethyla mino)-1-oxopropan-2-yl]benzamide" }, { 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-[2-(dimethylamino)ethoxy]-N-[1-(furan-2-ylmethylamino)-1 -oxopropan-2-yl]benzamide" }, { 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-[2-(dimethylamino)ethoxy]-N-[1-(furan-2-ylmethylamino)-1 -oxidanylidene-propan-2-yl]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 "2-[2-(dimethylamino)ethoxy]-N-[2-(2-furfurylamino)-2-keto- 1-methyl-ethyl]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/C19H25N3O4/c1-14(18(23)20-13-15-7-6-11-25-15)21-1 9(24)16-8-4-5-9-17(16)26-12-10-22(2)3/h4-9,11,14H,10,12-13H2,1-3H3,(H,20,23)(H ,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NDYKQLAYJWKJMP-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 { 15, 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 "359.18450629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H25N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { 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(=O)NCC1=CC=CO1)NC(=O)C2=CC=CC=C2OCCN(C)C" }, { 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(=O)NCC1=CC=CO1)NC(=O)C2=CC=CC=C2OCCN(C)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 { 838, 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 "359.18450629" } }, count { heavy-atom 26, 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 } } }