PC-Compounds ::= { { id { id cid 70663732 }, 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 }, element { br, f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 25, 27, 27, 27, 21, 28, 41, 28, 12, 14, 17, 20, 26, 39, 40, 12, 15, 16, 20, 18, 19, 21, 17, 22, 18, 29, 19, 30, 23, 31, 32, 33, 26, 24, 34, 25, 35, 25, 36, 37, 38, 28 }, order { single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 34971, 10, -4 }, { 38631, 10, -4 }, { 48631, 10, -4 }, { 78602, 10, -4 }, { 60952, 10, -4 }, { 52292, 10, -4 }, { 35301, 10, -4 }, { 35301, 10, -4 }, { 95923, 10, -4 }, { 52622, 10, -4 }, { 43961, 10, -4 }, { 69942, 10, -4 }, { 26641, 10, -4 }, { 61282, 10, -4 }, { 52622, 10, -4 }, { 26641, 10, -4 }, { 69942, 10, -4 }, { 61282, 10, -4 }, { 43961, 10, -4 }, { 78602, 10, -4 }, { 17702, 10, -4 }, { 17702, 10, -4 }, { 8641, 10, -4 }, { 8641, 10, -4 }, { 87263, 10, -4 }, { 43631, 10, -4 }, { 52292, 10, -4 }, { 61282, 10, -4 }, { 47252, 10, -4 }, { 75312, 10, -4 }, { 61282, 10, -4 }, { 49331, 10, -4 }, { 17773, 10, -4 }, { 17773, 10, -4 }, { 3284, 10, -4 }, { 91248, 10, -4 }, { 83278, 10, -4 }, { 101292, 10, -4 }, { 95923, 10, -4 }, { 66321, 10, -4 } }, y { { 45242, 10, -4 }, { 7535, 10, -3 }, { 8901, 10, -3 }, { 7169, 10, -3 }, { 0, 10, 0 }, { 8035, 10, -3 }, { 9535, 10, -3 }, { 25, 10, -1 }, { 45, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 4, 10, 0 }, { 1, 10, 0 }, { 24653, 10, -4 }, { 45347, 10, -4 }, { 29792, 10, -4 }, { 40208, 10, -4 }, { 15, 10, -1 }, { 8035, 10, -3 }, { 8535, 10, -3 }, { 362, 10, -2 }, { 119, 10, -2 }, { 281, 10, -2 }, { 38, 10, -2 }, { 431, 10, -2 }, { 18454, 10, -4 }, { 51546, 10, -4 }, { 26671, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 131, 10, -2 }, { 38, 10, -2 }, { 8345, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 22, 23, 24 }, aid2 { 12, 14, 17, 20, 15, 16, 20, 18, 19, 17, 22, 18, 19, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 454, 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 "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371C07B31800010000000000000000000000000000000003C60 80000000000000B1F400001F0050080001AC0CC19E143CC8B2481200A803B4F74C008280243512 2408D8A1B874F80860F2C09591942108608000C8CB971888C08E40002000010000208000400002 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-1-[4-(6-bromoquinoxalin-2-yl)phenyl]ethanone;2,2,2 -trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-1-[4-(6-bromo-2-quinoxalinyl)phenyl]ethanone;2,2,2 -trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-1-[4-(6-bromoquinoxalin-2-yl)phenyl]ethanone;2,2,2 -trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-1-[4-(6-bromoquinoxalin-2-yl)phenyl]ethanone;2,2,2 -trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-azanyl-1-[4-(6-bromanylquinoxalin-2-yl)phenyl]ethanone;2 ,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-amino-1-[4-(6-bromoquinoxalin-2-yl)phenyl]ethanone;2,2,2 -trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12BrN3O.C2HF3O2/c17-12-5-6-13-14(7-12)19-9-15 (20-13)10-1-3-11(4-2-10)16(21)8-18;3-2(4,5)1(6)7/h1-7,9H,8,18H2;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FRGQBXYABFMWIM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.00924" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H13BrF3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C2=CN=C3C=C(C=CC3=N2)Br)C(=O)CN.C(=O)(C(F)(F)F )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C2=CN=C3C=C(C=CC3=N2)Br)C(=O)CN.C(=O)(C(F)(F)F )O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.00924" } }, 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 2, tautomers -1 } } }