PC-Compounds ::= { { id { id cid 45505027 }, 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 }, element { f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 21, 11, 20, 7, 11, 29, 9, 20, 32, 22, 26, 9, 12, 10, 11, 27, 28, 13, 14, 15, 16, 30, 17, 31, 18, 33, 19, 34, 17, 35, 36, 21, 37, 21, 38, 22, 23, 24, 39, 25, 40, 26, 41, 42 }, order { single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 71962, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 83913, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 } }, y { { -325, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { -63, 10, -2 }, { -306, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -63, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 }, { -306, 10, -2 }, { -144, 10, -2 }, { -387, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 387, 10, -2 }, { 306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 10, 10, 12, 13, 14, 15, 16, 18, 19, 22, 23, 24, 25 }, aid2 { 22, 26, 9, 12, 13, 14, 15, 16, 17, 18, 19, 17, 21, 21, 23, 24, 25, 26 } } } } } }, 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 { 48, 10, 1 } }, { 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 4 }, { 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 2 }, { 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 5 }, { 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 '00000371E07B31000000000000000000000000000000000000003C60 8000000000000001D000001F00100000000C08C19E0C3CC092C81000A803357754008280203702 2008D821B874D80860F2C095B1942108609400C8C9871888808E00000000000000200000000000 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-[[2-(4-fluorophenyl)acetyl]amino]phenyl]pyridine-2-ca rboxamide" }, { 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-[[2-(4-fluorophenyl)-1-oxoethyl]amino]phenyl]-2-pyrid inecarboxamide" }, { 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-[[2-(4-fluorophenyl)acetyl]amino]phenyl]pyridi ne-2-carboxamide" }, { 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-[[2-(4-fluorophenyl)acetyl]amino]phenyl]pyridine-2-ca rboxamide" }, { 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-[2-(4-fluorophenyl)ethanoylamino]phenyl]pyridine-2-ca rboxamide" }, { 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-[[2-(4-fluorophenyl)acetyl]amino]phenyl]picolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H16FN3O2/c21-15-10-8-14(9-11-15)13-19(25)23-16 -5-1-2-6-17(16)24-20(26)18-7-3-4-12-22-18/h1-12H,13H2,(H,23,25)(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PTEOXRXKNFODMW-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 { 29, 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 "349.12265492" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.4" }, { 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=C(C(=C1)NC(=O)CC2=CC=C(C=C2)F)NC(=O)C3=CC=CC=N3" }, { 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=C(C(=C1)NC(=O)CC2=CC=C(C=C2)F)NC(=O)C3=CC=CC=N3" }, { 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 { 711, 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 "349.12265492" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }