PC-Compounds ::= { { id { id cid 56840689 }, 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, 52, 53 }, element { f, f, f, f, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31 }, aid2 { 25, 30, 30, 30, 18, 10, 11, 14, 12, 13, 15, 16, 18, 21, 16, 20, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 40, 41, 17, 42, 43, 44, 45, 46, 19, 20, 22, 23, 25, 26, 24, 47, 27, 48, 27, 30, 28, 29, 49, 50, 31, 51, 31, 52, 53 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, 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, 52, 53 }, conformers { { x { { 72602, 10, -4 }, { 2, 10, 0 }, { 23608, 10, -4 }, { 33674, 10, -4 }, { 63942, 10, -4 }, { 81263, 10, -4 }, { 81263, 10, -4 }, { 72602, 10, -4 }, { 63942, 10, -4 }, { 72602, 10, -4 }, { 89923, 10, -4 }, { 72602, 10, -4 }, { 89923, 10, -4 }, { 81263, 10, -4 }, { 81263, 10, -4 }, { 72602, 10, -4 }, { 89923, 10, -4 }, { 63942, 10, -4 }, { 55282, 10, -4 }, { 55282, 10, -4 }, { 81263, 10, -4 }, { 46342, 10, -4 }, { 46342, 10, -4 }, { 37282, 10, -4 }, { 81263, 10, -4 }, { 89923, 10, -4 }, { 37282, 10, -4 }, { 89923, 10, -4 }, { 98583, 10, -4 }, { 28641, 10, -4 }, { 98583, 10, -4 }, { 66497, 10, -4 }, { 70482, 10, -4 }, { 92044, 10, -4 }, { 96029, 10, -4 }, { 70482, 10, -4 }, { 66497, 10, -4 }, { 96029, 10, -4 }, { 92044, 10, -4 }, { 83383, 10, -4 }, { 87368, 10, -4 }, { 79142, 10, -4 }, { 75157, 10, -4 }, { 93023, 10, -4 }, { 95292, 10, -4 }, { 86823, 10, -4 }, { 46414, 10, -4 }, { 46414, 10, -4 }, { 89923, 10, -4 }, { 31924, 10, -4 }, { 89923, 10, -4 }, { 103953, 10, -4 }, { 103953, 10, -4 } }, y { { -4, 10, 0 }, { -30275, 10, -4 }, { -16601, 10, -4 }, { -33882, 10, -4 }, { -35, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25347, 10, -4 }, { -4653, 10, -4 }, { -20208, 10, -4 }, { -35, 10, -1 }, { -2, 10, 0 }, { -9792, 10, -4 }, { -4, 10, 0 }, { -25, 10, -1 }, { -25242, 10, -4 }, { -35, 10, -1 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { -31546, 10, -4 }, { 1546, 10, -4 }, { -138, 10, -2 }, { -6671, 10, -4 }, { -462, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 16, 18, 16, 20, 19, 20, 22, 23, 25, 26, 24, 27, 27, 28, 29, 31, 31 } } } } } }, 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 { 677, 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 8 }, { 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 4 }, { 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 '00000371E07BA1C00000000000000000000000000000000000003C60 81000000000000814000001F00000000000C08C1981C33C083000000A802277274008200012502 000988011864C808603AC0DD91942188608400C8C9C71888408E08000200000200001000040000 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 "2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(tr ifluoromethyl)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 "2-[(4-ethyl-1-piperazinyl)methyl]-3-(2-fluorophenyl)-6-(tr ifluoromethyl)-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 "2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(tr ifluoromethyl)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 "2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(tr ifluoromethyl)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 "2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(tr ifluoromethyl)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 "2-[(4-ethylpiperazino)methyl]-3-(2-fluorophenyl)-6-(triflu oromethyl)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/C22H22F4N4O/c1-2-28-9-11-29(12-10-28)14-20-27-18- 8-7-15(22(24,25)26)13-16(18)21(31)30(20)19-6-4-3-5-17(19)23/h3-8,13H,2,9-12,14 H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KSHQVJLZIPALLB-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 { 37, 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 "434.17297399" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22F4N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(F)(F)F)C(=O)N2C4=CC=CC=C4F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(F)(F)F)C(=O)N2C4=CC=CC=C4F" }, { 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 { 392, 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 "434.17297399" } }, 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 } } }