PC-Compounds ::= { { id { id cid 55985090 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 17, 20, 12, 19, 8, 12, 30, 10, 19, 33, 23, 27, 10, 13, 11, 12, 28, 29, 14, 15, 16, 17, 31, 18, 32, 20, 34, 21, 35, 18, 36, 23, 22, 22, 37, 38, 24, 25, 39, 26, 40, 27, 41, 42 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, 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 { { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 66592, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 54641, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -375, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { -44, 10, -2 }, { -194, 10, -2 }, { -356, 10, -2 }, { -113, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { -437, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { -44, 10, -2 }, { 37, 10, -2 }, { -44, 10, -2 }, { -206, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 11, 11, 13, 14, 15, 16, 17, 20, 21, 23, 24, 25, 26 }, aid2 { 23, 27, 10, 13, 14, 15, 16, 17, 18, 20, 21, 18, 22, 22, 24, 25, 26, 27 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 52, 10, 1 } }, { 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 5 }, { 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 '00000371C07B31800000000000000000000000000000000000003C60 8000000000000001D000001F00100000000C08C19E0C3CC092C81000A803357754008280203702 2008D821B874D80860F2C095B1942108609400C8C9871888808E00000000000000200000000000 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-[4-fluoro-2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]pyri dine-2-carboxamide" }, { 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-[4-fluoro-2-[[2-(3-fluorophenyl)-1-oxoethyl]amino]phenyl ]-2-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-fluoro-2-[[2-(3-fluorophenyl)acetyl]amino]phen yl]pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-fluoro-2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]pyri dine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-fluoranyl-2-[2-(3-fluorophenyl)ethanoylamino]phenyl]p yridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[4-fluoro-2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]pico linamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H15F2N3O2/c21-14-5-3-4-13(10-14)11-19(26)24-18 -12-15(22)7-8-16(18)25-20(27)17-6-1-2-9-23-17/h1-10,12H,11H2,(H,24,26)(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MBANCCPUDGDHTH-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.11323305" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H15F2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=NC(=C1)C(=O)NC2=C(C=C(C=C2)F)NC(=O)CC3=CC(=CC=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=NC(=C1)C(=O)NC2=C(C=C(C=C2)F)NC(=O)CC3=CC(=CC=C3)F" }, { 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 { 711, 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 "367.11323305" } }, count { heavy-atom 27, 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 } } }