PC-Compounds ::= { { id { id cid 2927884 }, 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 }, 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, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 17, 24, 16, 25, 15, 8, 11, 32, 12, 15, 36, 8, 9, 26, 27, 28, 29, 10, 30, 31, 33, 34, 35, 12, 14, 15, 16, 18, 17, 37, 19, 22, 20, 38, 21, 39, 21, 40, 41, 23, 42, 24, 43, 44, 45, 46, 47 }, order { double, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 11, right 14, rtop 17, rbottom 37, parity any, type planar } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 54071, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 2, 10, 0 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 71962, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31994, 10, -4 }, { 37336, 10, -4 }, { 54625, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 22306, 10, -4 }, { 28184, 10, -4 }, { -17694, 10, -4 }, { -2694, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { 7306, 10, -4 }, { 12306, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { -17694, 10, -4 }, { 12306, 10, -4 }, { -7694, 10, -4 }, { -22694, 10, -4 }, { 22306, 10, -4 }, { -22694, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { -37694, 10, -4 }, { 28184, 10, -4 }, { 37694, 10, -4 }, { 37694, 10, -4 }, { -22694, 10, -4 }, { 2556, 10, -4 }, { 2556, 10, -4 }, { 17055, 10, -4 }, { 17055, 10, -4 }, { 17055, 10, -4 }, { 17055, 10, -4 }, { 1106, 10, -4 }, { 1936, 10, -4 }, { 4206, 10, -4 }, { 12675, 10, -4 }, { -5794, 10, -4 }, { 9206, 10, -4 }, { -19594, 10, -4 }, { -35794, 10, -4 }, { -35794, 10, -4 }, { -43894, 10, -4 }, { 26268, 10, -4 }, { 4271, 10, -3 }, { 4271, 10, -3 }, { -17325, 10, -4 }, { -25794, 10, -4 }, { -28064, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 12, 13, 13, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 17, 24, 14, 16, 18, 19, 22, 20, 21, 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 { 478, 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 8 }, { 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 0000000000000001C000001E00100000000C0CE19806320682C004408802AD52D0008208002422 000888818E0CC80C663684B53B963968E6F61188A9C798C8208E00000000000800000000000000 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-[1-(butylcarbamoyl)-2-(2-furyl)vinyl]-2-methoxy-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-[3-(butylamino)-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-2-met hoxybenzamide" }, { 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-[3-(butylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-y l]-2-methoxybenzamide" }, { 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-[3-(butylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-me thoxybenzamide" }, { 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-[3-(butylamino)-1-(furan-2-yl)-3-oxidanylidene-prop-1-en -2-yl]-2-methoxy-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-[1-(butylcarbamoyl)-2-(2-furyl)vinyl]-2-methoxy-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/C19H22N2O4/c1-3-4-11-20-19(23)16(13-14-8-7-12-25- 14)21-18(22)15-9-5-6-10-17(15)24-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)(H,21, 22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FUFKASFGWQOLNM-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC(=O)C(=CC1=CC=CO1)NC(=O)C2=CC=CC=C2OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC(=O)C(=CC1=CC=CO1)NC(=O)C2=CC=CC=C2OC" }, { 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 "342.15795719" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }