PC-Compounds ::= { { id { id cid 44233102 }, 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 }, element { f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 19, 21, 22, 23, 23, 24, 25, 25, 26, 28, 29, 29, 29 }, aid2 { 27, 27, 27, 18, 28, 12, 14, 15, 28, 36, 20, 21, 24, 25, 20, 39, 40, 12, 13, 16, 21, 15, 30, 18, 20, 19, 22, 31, 18, 23, 24, 22, 32, 33, 34, 26, 35, 37, 26, 27, 38, 29, 41, 42, 43 }, order { single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 4, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 2134, 10, -3 }, { 90622, 10, -4 }, { 4732, 10, -3 }, { 73301, 10, -4 }, { 4732, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 81962, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 81962, 10, -4 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 59272, 10, -4 }, { 73301, 10, -4 }, { 87331, 10, -4 }, { 6135, 10, -3 }, { 87331, 10, -4 }, { 4403, 10, -3 }, { 67932, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 3, 10, 0 }, { 24631, 10, -4 }, { 75762, 10, -4 }, { 81962, 10, -4 }, { 88162, 10, -4 } }, y { { -281, 10, -2 }, { -381, 10, -2 }, { -281, 10, -2 }, { 169, 10, -2 }, { -131, 10, -2 }, { 119, 10, -2 }, { -131, 10, -2 }, { 319, 10, -2 }, { -131, 10, -2 }, { 319, 10, -2 }, { 119, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { -31, 10, -2 }, { 169, 10, -2 }, { 19, 10, -2 }, { 119, 10, -2 }, { 19, 10, -2 }, { 269, 10, -2 }, { 269, 10, -2 }, { 119, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { -181, 10, -2 }, { -131, 10, -2 }, { -281, 10, -2 }, { -181, 10, -2 }, { -281, 10, -2 }, { -12, 10, -2 }, { 231, 10, -2 }, { -12, 10, -2 }, { 3, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { -162, 10, -2 }, { 0, 10, 0 }, { -162, 10, -2 }, { 381, 10, -2 }, { 288, 10, -2 }, { -281, 10, -2 }, { -343, 10, -2 }, { -281, 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, 8, 8, 9, 9, 11, 11, 12, 13, 14, 15, 16, 17, 17, 19, 23, 25 }, aid2 { 12, 14, 20, 21, 24, 25, 13, 16, 21, 15, 20, 19, 22, 23, 24, 22, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 603, 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 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 4 }, { 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 '00000371C07BB1800000000000000000000000000000000000003C58 8000000000000001F000001F00100000000C0CC19E143FF092C81000A803B777740082802D3712 2008D821B874D88860FAC095B1942188609402C8C9E71889801E00000040000000000000008000 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 "N-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carbonyl]py razin-2-yl]phenyl]acetamide" }, { 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-[3-[5-amino-6-[oxo-[6-(trifluoromethyl)-3-pyridinyl]meth yl]-2-pyrazinyl]phenyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carb onyl]pyrazin-2-yl]phenyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carbonyl]py razin-2-yl]phenyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[5-azanyl-6-[6-(trifluoromethyl)pyridin-3-yl]carbonyl -pyrazin-2-yl]phenyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[5-amino-6-[6-(trifluoromethyl)nicotinoyl]pyrazin-2-y l]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H14F3N5O2/c1-10(28)26-13-4-2-3-11(7-13)14-9-25 -18(23)16(27-14)17(29)12-5-6-15(24-8-12)19(20,21)22/h2-9H,1H3,(H2,23,25)(H,26, 28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HTUZMMRYSSKSNM-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 { 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 "401.10995919" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H14F3N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC1=CC=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=C(C=C3)C(F)(F )F)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC1=CC=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=C(C=C3)C(F)(F )F)N" }, { 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 { 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 "401.10995919" } }, count { heavy-atom 29, 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 } } }