PC-Compound ::= { id { id cid 70698656 }, 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 }, element { br, f, o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 28, 19, 17, 29, 7, 8, 12, 9, 11, 10, 12, 9, 10, 11, 15, 13, 14, 16, 30, 19, 20, 21, 22, 18, 31, 17, 32, 18, 33, 23, 24, 34, 25, 35, 26, 36, 27, 37, 27, 38, 28, 39, 28, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 87894, 10, -4 }, { 94414, 10, -4 }, { 59234, 10, -4 }, { 76554, 10, -4 }, { 43936, 10, -4 }, { 59234, 10, -4 }, { 67894, 10, -4 }, { 67894, 10, -4 }, { 49772, 10, -4 }, { 76554, 10, -4 }, { 49772, 10, -4 }, { 72895, 10, -4 }, { 42329, 10, -4 }, { 67734, 10, -4 }, { 85654, 10, -4 }, { 85735, 10, -4 }, { 76714, 10, -4 }, { 82894, 10, -4 }, { 67894, 10, -4 }, { 32823, 10, -4 }, { 44391, 10, -4 }, { 87894, 10, -4 }, { 72895, 10, -4 }, { 2538, 10, -3 }, { 36948, 10, -4 }, { 82895, 10, -4 }, { 27443, 10, -4 }, { 94453, 10, -4 }, { 47846, 10, -4 }, { 62329, 10, -4 }, { 90988, 10, -4 }, { 7669, 10, -3 }, { 61694, 10, -4 }, { 31545, 10, -4 }, { 50284, 10, -4 }, { 94094, 10, -4 }, { 69795, 10, -4 }, { 19487, 10, -4 }, { 38226, 10, -4 }, { 85995, 10, -4 }, { 100653, 10, -4 }, { 94476, 10, -4 }, { 88253, 10, -4 } }, y { { -34497, 10, -4 }, { -9735, 10, -4 }, { 25716, 10, -4 }, { 5265, 10, -4 }, { -4735, 10, -4 }, { 265, 10, -4 }, { -4735, 10, -4 }, { 10265, 10, -4 }, { -9735, 10, -4 }, { -7782, 10, -4 }, { 5265, 10, -4 }, { 8312, 10, -4 }, { -18395, 10, -4 }, { -14461, 10, -4 }, { 2068, 10, -3 }, { 10333, 10, -4 }, { 20749, 10, -4 }, { 25957, 10, -4 }, { -18395, 10, -4 }, { -27056, 10, -4 }, { -11354, 10, -4 }, { -24246, 10, -4 }, { -27056, 10, -4 }, { -35716, 10, -4 }, { -18033, 10, -4 }, { -30924, 10, -4 }, { -35715, 10, -4 }, { -27818, 10, -4 }, { 35716, 10, -4 }, { 14205, 10, -4 }, { 23718, 10, -4 }, { 7171, 10, -4 }, { 32157, 10, -4 }, { -27056, 10, -4 }, { -5287, 10, -4 }, { -26172, 10, -4 }, { -27056, 10, -4 }, { -41085, 10, -4 }, { -16107, 10, -4 }, { -36991, 10, -4 }, { -41085, 10, -4 }, { 35692, 10, -4 }, { 41916, 10, -4 }, { 3574, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 11, 13, 13, 14, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 7, 8, 12, 9, 11, 10, 12, 9, 10, 11, 15, 16, 19, 20, 21, 22, 18, 17, 18, 23, 24, 25, 26, 27, 27, 28, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 56, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C07B21000010000000000000000000000001600000003C60C1 000000000058B1F400001F0040000001AC0C819E0E37D6B70C1C00A0032463640082882D3132A4 09D8203E7CB88C6EE2C4F9DB9434286EC01BC8EA37B0D0C30E0240000200000020048000040000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxy-imidazo[1,5-a ]quinoxaline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxyimidazo[1,5-a] quinoxaline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxyimidazo[1,5-a] quinoxaline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxy-imidazo[1,5-a ]quinoxaline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxy-imidazo[1,5-a ]quinoxaline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H15BrFN3O/c1-29-16-10-11-20-19(12-16)27-22(17-4- 2-3-5-18(17)25)23-21(26-13-28(20)23)14-6-8-15(24)9-7-14/h2-13H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "CPPNUTZUTBXZEB-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 447038252, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C23H15BrFN3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 448287103, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC2=C(C=C1)N3C=NC(=C3C(=N2)C4=CC=CC=C4F)C5=CC=C(C=C5)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=CC2=C(C=C1)N3C=NC(=C3C(=N2)C4=CC=CC=C4F)C5=CC=C(C=C5)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 394, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 447038252, 10, -6 } } }, 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 } }