PC-Compounds ::= { { id { id cid 68851087 }, 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 { f, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27 }, aid2 { 24, 10, 20, 27, 10, 11, 29, 16, 42, 43, 7, 8, 10, 12, 13, 9, 28, 14, 15, 16, 17, 21, 30, 22, 31, 18, 32, 19, 33, 23, 25, 34, 20, 35, 20, 36, 24, 37, 24, 38, 26, 39, 26, 40, 41, 44, 45, 46 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 10, right 8, rtop 9, rbottom 28, 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 }, conformers { { x { { 85991, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 68671, 10, -4 }, { 827, 10, -2 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 3713, 10, -3 }, { 2866, 10, -3 }, { 3093, 10, -3 } }, y { { 175, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { 125, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 475, 10, -2 }, { -6, 10, -2 }, { -144, 10, -2 }, { 156, 10, -2 }, { -87, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { -294, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 237, 10, -2 }, { -6, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { -306, 10, -2 }, { -213, 10, -2 }, { 52869, 10, -4 }, { 506, 10, -2 }, { 42131, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 9, 9, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 25 }, aid2 { 8, 12, 13, 14, 15, 16, 17, 21, 22, 18, 19, 23, 25, 20, 20, 24, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 508, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31000000000000000000000000000000000000003060 C0000000000000015000001F00100000000C0C81980A32C682C004008802255250008208002122 00088801067CC80C6632C4B59B94302864D411C8E98798C8808E20000000000000204000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)pr op-2-enamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-2 -propenamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-methoxyph enyl)prop-2-enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)pr op-2-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)pr op-2-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)ac rylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H19FN2O2/c1-27-18-12-6-15(7-13-18)14-19(16-8-1 0-17(23)11-9-16)22(26)25-21-5-3-2-4-20(21)24/h2-14H,24H2,1H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WZRYKDIWZYQXTP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 42, 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 "362.14305602" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H19FN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)C=C(C2=CC=C(C=C2)F)C(=O)NC3=CC=CC=C3N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)C=C(C2=CC=C(C=C2)F)C(=O)NC3=CC=CC=C3N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 644, 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 "362.14305602" } }, count { heavy-atom 27, 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 } } }