PC-Compounds ::= { { id { id cid 4432503 }, 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, 52, 53 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 29, 30, 30, 31, 31, 32 }, aid2 { 28, 28, 28, 29, 32, 21, 22, 10, 22, 37, 17, 21, 41, 10, 15, 20, 33, 34, 12, 14, 24, 18, 26, 14, 19, 21, 35, 16, 36, 23, 28, 22, 27, 19, 38, 39, 25, 40, 25, 42, 43, 44, 45, 46, 47, 48, 49, 29, 50, 30, 31, 51, 32, 52, 53 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 17, ltop 8, lbottom 22, right 27, rtop 29, rbottom 50, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 101603, 10, -4 }, { 115263, 10, -4 }, { 111603, 10, -4 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 23291, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 75252, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 89282, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 31951, 10, -4 }, { 51307, 10, -4 }, { 45965, 10, -4 }, { 28676, 10, -4 } }, y { { 25966, 10, -4 }, { 22306, 10, -4 }, { 8646, 10, -4 }, { 33184, 10, -4 }, { 2306, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { 17306, 10, -4 }, { -27694, 10, -4 }, { -32694, 10, -4 }, { -12694, 10, -4 }, { -17694, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { 12306, 10, -4 }, { -27694, 10, -4 }, { -17694, 10, -4 }, { 2306, 10, -4 }, { -2694, 10, -4 }, { 17306, 10, -4 }, { 2306, 10, -4 }, { -32694, 10, -4 }, { -2694, 10, -4 }, { -42694, 10, -4 }, { 17306, 10, -4 }, { 17306, 10, -4 }, { 27306, 10, -4 }, { 33184, 10, -4 }, { 42694, 10, -4 }, { 42694, 10, -4 }, { 22055, 10, -4 }, { 22055, 10, -4 }, { -14594, 10, -4 }, { 23506, 10, -4 }, { 6106, 10, -4 }, { -30794, 10, -4 }, { -14594, 10, -4 }, { -794, 10, -4 }, { -794, 10, -4 }, { -794, 10, -4 }, { -27325, 10, -4 }, { -35794, 10, -4 }, { -38064, 10, -4 }, { -8894, 10, -4 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { 14206, 10, -4 }, { 31268, 10, -4 }, { 4771, 10, -3 }, { 4771, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 11, 11, 12, 13, 13, 15, 16, 17, 18, 20, 23, 29, 30, 31 }, aid2 { 29, 32, 15, 20, 12, 14, 18, 14, 19, 16, 23, 27, 19, 25, 25, 30, 31, 32 } } } } } }, 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 { 695, 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 6 }, { 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 6 }, { 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 '00000371E07B31800000000000000000000000000001200000003060 0000000000000001D000001F00100000000C0CE19816320482C004408802AD52D0008208002422 000888818E0CC80C663284B53B963928E4C61188A9C79888C08EC0000200001000008000040000 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-[[3-(trifluoromethyl)phenyl]methylcarbamo yl]vinyl]-3,4-dimethyl-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-[[3-(trifluoromethyl)phenyl]methy lamino]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-[[3-(trifluoromethyl)phen yl]methylamino]prop-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-[[3-(trifluoromethyl)phenyl]meth ylamino]prop-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-[[3-(trifluoromethyl)p henyl]methylamino]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-[[3-(trifluoromethyl)benzyl]carbamoyl]vin yl]-3,4-dimethyl-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/C24H21F3N2O3/c1-15-8-9-18(11-16(15)2)22(30)29-21( 13-20-7-4-10-32-20)23(31)28-14-17-5-3-6-19(12-17)24(25,26)27/h3-13H,14H2,1-2H3 ,(H,28,31)(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YUGUFXUZARBGFB-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 { 49, 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 "442.15042702" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21F3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.4" }, { 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)NCC3=CC(=CC=C3)C(F )(F)F)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)NCC3=CC(=CC=C3)C(F )(F)F)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 { 713, 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 "442.15042702" } }, count { heavy-atom 32, 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 } } }