PC-Compounds ::= { { id { id cid 4197405 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 10, 15, 25, 13, 8, 9, 10, 11, 13, 34, 7, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 12, 15, 35, 14, 17, 19, 22, 17, 18, 21, 36, 20, 23, 20, 37, 38, 39, 40, 41, 24, 45, 42, 43, 44, 25, 46, 47 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 5, lbottom 10, right 12, rtop 15, rbottom 35, 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 { { 54641, 10, -4 }, { 45411, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 72437, 10, -4 }, { 64347, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2923, 10, -3 }, { 3732, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 84144, 10, -4 }, { 83277, 10, -4 }, { 72212, 10, -4 }, { 79792, 10, -4 }, { 77453, 10, -4 }, { 69337, 10, -4 }, { 58147, 10, -4 }, { 63698, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 23334, 10, -4 }, { 28676, 10, -4 }, { 45965, 10, -4 } }, y { { 27306, 10, -4 }, { 33184, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 8942, 10, -4 }, { 281, 10, -4 }, { 16373, 10, -4 }, { 2361, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { 17306, 10, -4 }, { -2694, 10, -4 }, { -12694, 10, -4 }, { 27306, 10, -4 }, { -27694, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { -17694, 10, -4 }, { -27694, 10, -4 }, { -32694, 10, -4 }, { 33184, 10, -4 }, { -42694, 10, -4 }, { 42694, 10, -4 }, { 42694, 10, -4 }, { 5297, 10, -4 }, { 13549, 10, -4 }, { -5615, 10, -4 }, { -224, 10, -3 }, { 20017, 10, -4 }, { 21742, 10, -4 }, { 2361, 10, -4 }, { -3805, 10, -4 }, { -794, 10, -4 }, { 14206, 10, -4 }, { -14594, 10, -4 }, { -14594, 10, -4 }, { -30794, 10, -4 }, { -27325, 10, -4 }, { -35794, 10, -4 }, { -38064, 10, -4 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { 31268, 10, -4 }, { 4771, 10, -3 }, { 4771, 10, -3 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 14, 14, 15, 16, 16, 18, 19, 22, 24 }, aid2 { 15, 25, 12, 17, 19, 22, 17, 18, 20, 20, 24, 25 } } } } } }, 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 { 525, 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 4 }, { 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 '00000371E07B30000000000000000000000000000001624000003000 0000000000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422 000888018E0CC80C663284B53B963928E4C61188A9C79888C08EC0000200001000008000040000 200000000000000000'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-furyl)-1-(pyrrolidine-1-carbonyl)vinyl]-3,4-dimeth yl-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-furanyl)-3-oxo-3-(1-pyrrolidinyl)prop-1-en-2-yl]-3 ,4-dimethylbenzamide" }, { 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-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en- 2-yl]-3,4-dimethylbenzamide" }, { 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-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-3 ,4-dimethylbenzamide" }, { 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-yl)-3-oxidanylidene-3-pyrrolidin-1-yl-prop-1 -en-2-yl]-3,4-dimethyl-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-furyl)-1-(pyrrolidine-1-carbonyl)vinyl]-3,4-dimeth yl-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/C20H22N2O3/c1-14-7-8-16(12-15(14)2)19(23)21-18(13 -17-6-5-11-25-17)20(24)22-9-3-4-10-22/h5-8,11-13H,3-4,9-10H2,1-2H3,(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 "MTEXTPXESGENBN-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 { 32, 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 "338.16304257" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CCCC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CCCC3)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 { 626, 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 "338.16304257" } }, 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 } } }