PC-Compounds ::= { { id { id cid 68651219 }, 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, f, f, o, o, 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, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 31, 31, 31 }, aid2 { 29, 29, 29, 17, 30, 12, 17, 35, 18, 27, 23, 25, 26, 28, 30, 31, 43, 28, 44, 45, 15, 32, 33, 16, 17, 19, 16, 18, 20, 22, 23, 34, 26, 21, 36, 21, 37, 38, 24, 39, 40, 25, 41, 29, 42, 28, 30, 46, 47, 48 }, order { single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, 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, 47, 48 }, conformers { { x { { 120263, 10, -4 }, { 123923, 10, -4 }, { 110263, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -3011, 10, -3 }, { -4377, 10, -3 }, { -4743, 10, -3 }, { -877, 10, -3 }, { 2623, 10, -3 }, { -877, 10, -3 }, { 2123, 10, -3 }, { -3877, 10, -3 }, { 4123, 10, -3 }, { 1123, 10, -3 }, { 4123, 10, -3 }, { -1877, 10, -3 }, { 623, 10, -3 }, { 2123, 10, -3 }, { -2377, 10, -3 }, { 1123, 10, -3 }, { -377, 10, -3 }, { 2623, 10, -3 }, { 1123, 10, -3 }, { 2623, 10, -3 }, { 2123, 10, -3 }, { -1877, 10, -3 }, { -3377, 10, -3 }, { -2377, 10, -3 }, { -3377, 10, -3 }, { 3623, 10, -3 }, { 2623, 10, -3 }, { 3623, 10, -3 }, { -3877, 10, -3 }, { 2123, 10, -3 }, { 623, 10, -3 }, { -17693, 10, -4 }, { -24596, 10, -4 }, { 813, 10, -3 }, { -567, 10, -3 }, { 813, 10, -3 }, { 3243, 10, -3 }, { 2433, 10, -3 }, { -1257, 10, -3 }, { -3687, 10, -3 }, { -2067, 10, -3 }, { 3933, 10, -3 }, { 813, 10, -3 }, { 4743, 10, -3 }, { 3813, 10, -3 }, { 116, 10, -2 }, { 313, 10, -3 }, { 861, 10, -4 } }, 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, 9, 9, 13, 13, 14, 14, 15, 15, 18, 19, 20, 22, 24, 27 }, aid2 { 18, 27, 23, 25, 26, 28, 16, 19, 16, 20, 22, 23, 26, 21, 21, 24, 25, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 635, 10, 0 } }, { 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 9 }, { 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 3 }, { 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 '00000371E07BB1800000000000000000000000000000000000003C58 8000000000000001F000001F00100000000C08C19E143FB092C81000A8033777740082802D3712 2008D8A1B874D88860FAC0D5B1942188608602C8C9E71889C09E00000200000000000000040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-amino-N-methyl-6-[3-[[6-(trifluoromethyl)-3-pyridyl]meth ylcarbamoyl]phenyl]pyrazine-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 "3-amino-N-methyl-6-[3-[oxo-[[6-(trifluoromethyl)-3-pyridin yl]methylamino]methyl]phenyl]-2-pyrazinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-amino-N-methyl-6-[3-[[6-(trifluoromethyl)pyridin- 3-yl]methylcarbamoyl]phenyl]pyrazine-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 "3-amino-N-methyl-6-[3-[[6-(trifluoromethyl)pyridin-3-yl]me thylcarbamoyl]phenyl]pyrazine-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 "3-azanyl-N-methyl-6-[3-[[6-(trifluoromethyl)pyridin-3-yl]m ethylcarbamoyl]phenyl]pyrazine-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 "3-amino-N-methyl-6-[3-[[6-(trifluoromethyl)-3-pyridyl]meth ylcarbamoyl]phenyl]pyrazinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H17F3N6O2/c1-25-19(31)16-17(24)27-10-14(29-16) 12-3-2-4-13(7-12)18(30)28-9-11-5-6-15(26-8-11)20(21,22)23/h2-8,10H,9H2,1H3,(H2 ,24,27)(H,25,31)(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AHULGMQSVROFNZ-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 { 19, 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 "430.13650829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H17F3N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=O)C1=NC(=CN=C1N)C2=CC(=CC=C2)C(=O)NCC3=CN=C(C=C3)C(F) (F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=O)C1=NC(=CN=C1N)C2=CC(=CC=C2)C(=O)NCC3=CN=C(C=C3)C(F) (F)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 { 123, 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 "430.13650829" } }, count { heavy-atom 31, 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 } } }