PC-Compounds ::= { { id { id cid 68056997 }, 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, 49 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 19, 21, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 29, 30, 31 }, aid2 { 32, 32, 32, 20, 13, 20, 34, 14, 21, 24, 18, 21, 17, 22, 15, 26, 23, 25, 25, 27, 46, 27, 31, 15, 16, 33, 18, 19, 23, 35, 36, 37, 19, 20, 22, 38, 39, 40, 41, 42, 43, 44, 26, 45, 28, 30, 47, 30, 31, 32, 48, 49 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 16, below 33, parity any, type tetrahedral } }, 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, 49 }, conformers { { x { { 3366, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 150706, 10, -4 }, { 150706, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 156542, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 153812, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 132583, 10, -4 }, { 162742, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 159706, 10, -4 }, { 155738, 10, -4 }, { 147919, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 } }, y { { 1676, 10, -3 }, { 131, 10, -2 }, { -56, 10, -3 }, { 181, 10, -2 }, { 31, 10, -2 }, { 6147, 10, -4 }, { -9947, 10, -4 }, { -69, 10, -2 }, { -69, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { -19, 10, -2 }, { -119, 10, -2 }, { 81, 10, -2 }, { 15652, 10, -4 }, { -69, 10, -2 }, { -119, 10, -2 }, { -69, 10, -2 }, { -119, 10, -2 }, { 31, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 19, 10, -2 }, { -31, 10, -2 }, { 181, 10, -2 }, { 243, 10, -2 }, { 181, 10, -2 }, { 143, 10, -2 }, { -19, 10, -2 }, { -181, 10, -2 }, { 143, 10, -2 }, { 13726, 10, -4 }, { 21546, 10, -4 }, { 17579, 10, -4 }, { -181, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { -1, 10, 0 }, { 143, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 17, 18, 25, 27, 28, 29, 29 }, aid2 { 14, 21, 18, 21, 17, 22, 15, 26, 23, 25, 27, 31, 16, 18, 19, 23, 19, 22, 26, 28, 30, 30, 31 } } } } } }, 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 { 653, 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 10 }, { 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 '00000371E07BE1800000000000000000000000000001600000002C58 B000000000005801FE00001F00100000000C28C19E143FF0B7CC1000A8033777740082802D3712 A009D8A1B874D88868F2C0DDF1942508689602C8C9A71C09001C00000000000000000000000000 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 "1-methyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridyl]amino]pyr azin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide" }, { 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 "1-methyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]- 2-pyrazinyl]ethyl]-6-imidazo[4,5-c]pyridinecarboxamide" }, { 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 "1-methyl-N-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl] amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide" }, { 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 "1-methyl-N-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]p yrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide" }, { 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 "1-methyl-N-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]p yrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide" }, { 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 "1-methyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridyl]amino]pyr azin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H17F3N8O/c1-11(29-19(32)13-5-16-15(8-24-13)28- 10-31(16)2)14-7-27-18(9-25-14)30-17-4-3-12(6-26-17)20(21,22)23/h3-11H,1-2H3,(H ,29,32)(H,26,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ANQIGROKTGJHTJ-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 { 18, 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 "442.14774168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17F3N8O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CN=C(C=N1)NC2=NC=C(C=C2)C(F)(F)F)NC(=O)C3=NC=C4C(=C3 )N(C=N4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CN=C(C=N1)NC2=NC=C(C=C2)C(F)(F)F)NC(=O)C3=NC=C4C(=C3 )N(C=N4)C" }, { 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 "442.14774168" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }