PC-Compounds ::= { { id { id cid 69060445 }, 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 }, element { f, o, o, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 22, 15, 20, 15, 16, 36, 9, 20, 37, 17, 42, 43, 27, 29, 9, 11, 12, 30, 31, 13, 14, 15, 13, 32, 14, 33, 34, 35, 17, 18, 19, 21, 38, 22, 39, 23, 22, 40, 24, 41, 25, 44, 26, 27, 28, 45, 46, 29, 47, 48 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 23, ltop 20, lbottom 41, right 24, rtop 25, rbottom 44, 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 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 7404, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 63301, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 100021, 10, -4 }, { 100021, 10, -4 } }, y { { -675, 10, -2 }, { -275, 10, -2 }, { 375, 10, -2 }, { -275, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { 675, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { 325, 10, -2 }, { -525, 10, -2 }, { -575, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { 525, 10, -2 }, { 625, 10, -2 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 56, 10, -2 }, { 56, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { -244, 10, -2 }, { 194, 10, -2 }, { -394, 10, -2 }, { -556, 10, -2 }, { -556, 10, -2 }, { 344, 10, -2 }, { -406, 10, -2 }, { -313, 10, -2 }, { 506, 10, -2 }, { 413, 10, -2 }, { 656, 10, -2 }, { 494, 10, -2 }, { 656, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 10, 11, 12, 16, 16, 17, 18, 19, 21, 23, 25, 25, 26, 28 }, aid2 { 27, 29, 11, 12, 13, 14, 13, 14, 17, 18, 19, 21, 22, 22, 24, 26, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 577, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB1000000000000000000000000000000000000003C60 8000000000000001D000001F00100000000C08C19A0C3CC092C81000A802357754008280203502 2008D8A13874D80860F2C09591942108609600C8C9871888008E40000000000000208000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-amino-4-fluoro-phenyl)-4-[[3-(3-pyridyl)prop-2-enoyla mino]methyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-amino-4-fluorophenyl)-4-[[[1-oxo-3-(3-pyridinyl)prop- 2-enyl]amino]methyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-amino-4-fluorophenyl)-4-[(3-pyridin-3-ylprop-2 -enoylamino)methyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-amino-4-fluorophenyl)-4-[(3-pyridin-3-ylprop-2-enoyla mino)methyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-azanyl-4-fluoranyl-phenyl)-4-[(3-pyridin-3-ylprop-2-e noylamino)methyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-amino-4-fluoro-phenyl)-4-[[[3-(3-pyridyl)acryloyl]ami no]methyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17 -6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H, 27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SZMJVTADHFNAIS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.14920402" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 971, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.14920402" } }, count { heavy-atom 29, 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 } } }