PC-Compounds ::= { { id { id cid 44236015 }, 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 }, element { f, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 18, 12, 23, 9, 12, 30, 16, 20, 21, 22, 22, 43, 44, 26, 28, 14, 15, 29, 12, 13, 17, 13, 16, 18, 31, 32, 33, 34, 35, 36, 37, 21, 19, 38, 19, 39, 22, 23, 40, 24, 25, 26, 27, 41, 42, 28, 45, 46 }, order { single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, 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, 43, 44, 45, 46 }, conformers { { x { { 54641, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 112803, 10, -4 }, { 106603, 10, -4 }, { 100403, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { -131, 10, -2 }, { 169, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { -231, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { 7, 10, -2 }, { -43, 10, -2 }, { 131, 10, -2 }, { -3469, 10, -4 }, { -12, 10, -2 }, { 7269, 10, -4 }, { 169, 10, -2 }, { 231, 10, -2 }, { 169, 10, -2 }, { -112, 10, -2 }, { -193, 10, -2 }, { 2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 281, 10, -2 }, { 188, 10, -2 }, { -262, 10, -2 }, { -343, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 10, 10, 11, 11, 16, 17, 18, 20, 24, 24, 25, 27 }, aid2 { 16, 20, 21, 22, 26, 28, 13, 17, 13, 18, 21, 19, 19, 22, 25, 26, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 561, 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 7 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB1000000000000000000000000000000000000003C58 8000000000000001F000001F00100000000C2CC19E0C3FB092C81000A803B777740082802D3712 2008D8A1B874D88860FAC095B1942188609602C8C9E71889C09E00000200000000000000040000 000000000000000000'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 "3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-N -isopropyl-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 "3-[5-amino-6-[oxo(3-pyridinyl)methyl]-2-pyrazinyl]-4-fluor o-N-propan-2-ylbenzamide" }, { 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 "3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-< I>N-propan-2-ylbenzamide" }, { 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 "3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-fluoro-N -propan-2-ylbenzamide" }, { 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 "3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)-4-fluoran yl-N-propan-2-yl-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 "3-(5-amino-6-nicotinoyl-pyrazin-2-yl)-4-fluoro-N-isopropyl -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/C20H18FN5O2/c1-11(2)25-20(28)12-5-6-15(21)14(8-12 )16-10-24-19(22)17(26-16)18(27)13-4-3-7-23-9-13/h3-11H,1-2H3,(H2,22,24)(H,25,2 8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BSOPTFZENRUEJT-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 { 24, 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 "379.14445300" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18FN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC(=O)C1=CC(=C(C=C1)F)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC(=O)C1=CC(=C(C=C1)F)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.14445300" } }, count { heavy-atom 28, 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 } } }