PC-Compounds ::= { { id { id cid 5310801 }, 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 }, element { f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 6, 12, 7, 12, 13, 14, 16, 28, 7, 9, 10, 9, 11, 13, 22, 11, 23, 24, 25, 26, 15, 17, 18, 16, 27, 29, 19, 30, 20, 31, 21, 21, 32, 33 }, order { single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 27, right 16, rtop 5, rbottom 29, parity same, 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 }, conformers { { x { { 2, 10, 0 }, { 107404, 10, -4 }, { 107404, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 113241, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 117849, 10, -4 }, { 117849, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 5, 10, -1 }, { -6953, 10, -4 }, { -23047, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 12, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 }, { -19147, 10, -4 }, { -10853, 10, -4 }, { -162, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -12, 10, -2 }, { 231, 10, -2 }, { 312, 10, -2 }, { 231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 8, 10, 14, 14, 17, 18, 19, 20 }, aid2 { 7, 9, 10, 9, 11, 11, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 401, 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 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 '00000371C07A31000000000000000000000000000001200000003060 00000000000048014000001F00100000000C0CC1980F30CE82C004008802A45640008208002522 000888810EECC81D2632C4B59BA4312A64D0114EE9C79ACCB0CE20000100000040004000020000 008000000000000000'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 "(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en- 1-one" }, { 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 "(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)-2-propen- 1-one" }, { 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 "(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)pro p-2-en-1-one" }, { 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 "(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en- 1-one" }, { 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 "(Z)-1-(1,3-benzodioxol-5-yl)-3-[(3-fluorophenyl)amino]prop -2-en-1-one" }, { 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 "(Z)-1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)prop-2-en- 1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4 -5-15-16(8-11)21-10-20-15/h1-9,18H,10H2/b7-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KEZGKNMBDPIMBJ-SREVYHEPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "285.08012141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12FNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "285.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)C(=O)C=CNC3=CC(=CC=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)C(=O)/C=C\NC3=CC(=CC=C3)F" }, { 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 { 476, 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 "285.08012141" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }