PC-Compounds ::= { { id { id cid 70698653 }, 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 }, element { f, f, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 30, 31, 31, 31 }, aid2 { 29, 29, 29, 18, 31, 8, 9, 14, 10, 12, 11, 14, 10, 11, 12, 16, 13, 15, 17, 20, 21, 32, 22, 23, 19, 33, 18, 34, 19, 35, 25, 36, 26, 37, 27, 38, 28, 39, 25, 26, 29, 40, 41, 30, 42, 30, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 45, 46, 47 }, conformers { { x { { 91174, 10, -4 }, { 87514, 10, -4 }, { 73854, 10, -4 }, { 89034, 10, -4 }, { 53853, 10, -4 }, { 71174, 10, -4 }, { 38555, 10, -4 }, { 53853, 10, -4 }, { 62514, 10, -4 }, { 62514, 10, -4 }, { 44391, 10, -4 }, { 71174, 10, -4 }, { 67514, 10, -4 }, { 44391, 10, -4 }, { 36949, 10, -4 }, { 62353, 10, -4 }, { 80274, 10, -4 }, { 80354, 10, -4 }, { 71333, 10, -4 }, { 62514, 10, -4 }, { 77514, 10, -4 }, { 3901, 10, -3 }, { 27443, 10, -4 }, { 77514, 10, -4 }, { 67514, 10, -4 }, { 82514, 10, -4 }, { 31567, 10, -4 }, { 2, 10, 0 }, { 82514, 10, -4 }, { 22062, 10, -4 }, { 89072, 10, -4 }, { 42465, 10, -4 }, { 56948, 10, -4 }, { 85607, 10, -4 }, { 7131, 10, -3 }, { 56314, 10, -4 }, { 80614, 10, -4 }, { 44904, 10, -4 }, { 26164, 10, -4 }, { 64414, 10, -4 }, { 88714, 10, -4 }, { 32846, 10, -4 }, { 14107, 10, -4 }, { 17448, 10, -4 }, { 95272, 10, -4 }, { 89096, 10, -4 }, { 82872, 10, -4 } }, y { { -30716, 10, -4 }, { -44376, 10, -4 }, { -40716, 10, -4 }, { 34376, 10, -4 }, { 13925, 10, -4 }, { 3925, 10, -4 }, { 8925, 10, -4 }, { 3925, 10, -4 }, { 18925, 10, -4 }, { -1075, 10, -4 }, { 878, 10, -4 }, { 13925, 10, -4 }, { -9735, 10, -4 }, { 16972, 10, -4 }, { -5801, 10, -4 }, { 2934, 10, -3 }, { 18993, 10, -4 }, { 29409, 10, -4 }, { 34618, 10, -4 }, { -18396, 10, -4 }, { -9735, 10, -4 }, { -15586, 10, -4 }, { -2694, 10, -4 }, { -27055, 10, -4 }, { -27056, 10, -4 }, { -18396, 10, -4 }, { -22264, 10, -4 }, { -9373, 10, -4 }, { -35716, 10, -4 }, { -19158, 10, -4 }, { 44376, 10, -4 }, { 22866, 10, -4 }, { 32378, 10, -4 }, { 15832, 10, -4 }, { 40818, 10, -4 }, { -18396, 10, -4 }, { -4366, 10, -4 }, { -17512, 10, -4 }, { 3373, 10, -4 }, { -32425, 10, -4 }, { -18396, 10, -4 }, { -28331, 10, -4 }, { -7447, 10, -4 }, { -23299, 10, -4 }, { 44352, 10, -4 }, { 50576, 10, -4 }, { 444, 10, -2 } }, 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 { 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 12, 13, 13, 15, 15, 16, 17, 18, 20, 21, 22, 23, 24, 24, 27, 28 }, aid2 { 8, 9, 14, 10, 12, 11, 14, 10, 11, 12, 16, 17, 20, 21, 22, 23, 19, 18, 19, 25, 26, 27, 28, 25, 26, 30, 30 } } } } } }, 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 { 603, 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 6 }, { 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 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07B21800000000000000000000000000001600000003C60 C1000000000058B1F400001F00000000000C0C819E1637D6B70C1C00A0032463640082882D3132 A009D8203E7C988C6EE2C4F9DB9434286EC01BC8E827B0D0C30E40400002000000208080000400 000040000000000000'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 "7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1, 5-a]quinoxaline" }, { 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 "7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1, 5-a]quinoxaline" }, { 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 "7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1, 5-a]quinoxaline" }, { 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 "7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1, 5-a]quinoxaline" }, { 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 "7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1, 5-a]quinoxaline" }, { 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 "7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1, 5-a]quinoxaline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H16F3N3O/c1-31-18-11-12-20-19(13-18)29-22(16-7 -9-17(10-8-16)24(25,26)27)23-21(28-14-30(20)23)15-5-3-2-4-6-15/h2-14H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RYODDMFGSLUAIZ-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 { 64, 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 "419.12454663" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H16F3N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)N3C=NC(=C3C(=N2)C4=CC=C(C=C4)C(F)(F)F)C5=C C=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)N3C=NC(=C3C(=N2)C4=CC=C(C=C4)C(F)(F)F)C5=C C=CC=C5" }, { 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 { 394, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.12454663" } }, 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 } } }