PC-Compounds ::= { { id { id cid 55400059 }, 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, 49, 50, 51 }, element { f, f, f, o, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 30, 30, 31, 31, 32, 33 }, aid2 { 29, 29, 29, 18, 24, 12, 12, 13, 14, 17, 15, 16, 18, 19, 24, 27, 27, 28, 32, 15, 34, 35, 16, 36, 37, 38, 39, 40, 41, 20, 21, 19, 42, 43, 22, 44, 23, 45, 25, 29, 25, 46, 26, 47, 28, 30, 48, 31, 32, 49, 33, 50, 33, 51 }, order { single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 49, 50, 51 }, conformers { { x { { 145583, 10, -4 }, { 159244, 10, -4 }, { 155583, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 124602, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 133263, 10, -4 }, { 124602, 10, -4 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 63981, 10, -4 }, { 141923, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 150583, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 103297, 10, -4 }, { 111267, 10, -4 }, { 122048, 10, -4 }, { 118063, 10, -4 }, { 92516, 10, -4 }, { 96501, 10, -4 }, { 111267, 10, -4 }, { 103297, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 133263, 10, -4 }, { 119233, 10, -4 }, { 133263, 10, -4 }, { 147292, 10, -4 }, { 7801, 10, -3 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 } }, y { { 3487, 10, -4 }, { -173, 10, -4 }, { -13834, 10, -4 }, { 19827, 10, -4 }, { -5173, 10, -4 }, { 9552, 10, -4 }, { -5415, 10, -4 }, { -5173, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { 24827, 10, -4 }, { 4585, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -10173, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { -5173, 10, -4 }, { -20173, 10, -4 }, { -10173, 10, -4 }, { -25173, 10, -4 }, { 4827, 10, -4 }, { -20173, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { 19827, 10, -4 }, { -5173, 10, -4 }, { 448, 10, -3 }, { 25173, 10, -4 }, { 9619, 10, -4 }, { 20035, 10, -4 }, { -14923, 10, -4 }, { -14923, 10, -4 }, { 375, 10, -3 }, { 10653, 10, -4 }, { -4097, 10, -4 }, { -10999, 10, -4 }, { 14576, 10, -4 }, { 14576, 10, -4 }, { 77, 10, -4 }, { 77, 10, -4 }, { 1027, 10, -4 }, { -23273, 10, -4 }, { -31373, 10, -4 }, { -23273, 10, -4 }, { 22927, 10, -4 }, { -172, 10, -3 }, { 31373, 10, -4 }, { 23156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 17, 17, 20, 21, 22, 23, 24, 26, 26, 28, 30, 31, 32 }, aid2 { 24, 27, 27, 28, 20, 21, 22, 23, 25, 25, 26, 28, 30, 31, 32, 33, 33 } } } } } }, 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 { 794, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07BB9800000000000000000000000000000000000003C60 81000000000000814000001F00040000000C08C1981431C083104000A902255377008200012502 002988018864CA08603AC0DDB1942188608600C8C9C71C88008E00008040000200000001008000 040000000000000000'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 "6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin -1-yl]ethyl]quinazolin-4-one" }, { 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 "6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]-1-pipera zinyl]ethyl]-4-quinazolinone" }, { 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 "6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin -1-yl]ethyl]quinazolin-4-one" }, { 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 "6-nitro-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin -1-yl]ethyl]quinazolin-4-one" }, { 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 "6-nitro-3-[2-oxidanylidene-2-[4-[3-(trifluoromethyl)phenyl ]piperazin-1-yl]ethyl]quinazolin-4-one" }, { 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 "3-[2-keto-2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethyl ]-6-nitro-quinazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18F3N5O4/c22-21(23,24)14-2-1-3-15(10-14)26-6- 8-27(9-7-26)19(30)12-28-13-25-18-5-4-16(29(32)33)11-17(18)20(28)31/h1-5,10-11, 13H,6-9,12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZHPQWOHGMOEARQ-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 { 27, 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 "461.13108856" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18F3N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)CN3C=NC4=C(C3=O)C=C(C= C4)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)CN3C=NC4=C(C3=O)C=C(C= C4)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 102, 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 "461.13108856" } }, count { heavy-atom 33, 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 } } }