PC-Compounds ::= { { id { id cid 49852904 }, 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, 54 }, element { f, f, f, 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, c, c, c, c, 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, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 27, 27, 27, 7, 8, 37, 8, 12, 11, 12, 10, 35, 36, 9, 11, 18, 15, 16, 21, 13, 17, 23, 19, 20, 22, 19, 38, 20, 39, 26, 27, 24, 40, 41, 42, 25, 43, 30, 31, 28, 44, 25, 45, 46, 29, 47, 29, 48, 49, 32, 50, 33, 51, 34, 52, 34, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 72641, 10, -4 }, { 82641, 10, -4 }, { 62641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 } }, y { { 15, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 35, 10, -1 }, { 19653, 10, -4 }, { -2, 10, 0 }, { -2, 10, 0 }, { 40347, 10, -4 }, { -35, 10, -1 }, { 5, 10, 0 }, { 24792, 10, -4 }, { 35208, 10, -4 }, { 4, 10, 0 }, { 25, 10, -1 }, { 55, 10, -1 }, { 5, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 69, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 13454, 10, -4 }, { -231, 10, -2 }, { -231, 10, -2 }, { 46546, 10, -4 }, { 531, 10, -2 }, { 21671, 10, -4 }, { 38329, 10, -4 }, { 369, 10, -2 }, { 612, 10, -2 }, { 531, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { -612, 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, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 16, 17, 18, 21, 22, 22, 23, 24, 26, 28, 30, 31, 32, 33 }, aid2 { 8, 12, 11, 12, 9, 11, 18, 15, 16, 21, 17, 23, 19, 20, 19, 20, 26, 24, 25, 30, 31, 28, 25, 29, 29, 32, 33, 34, 34 } } } } } }, 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 { 627, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 5 }, { 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 '00000371E07B01800000000000000000000000000000000000003C60 C1820000000000B1F400001D00100000000C08C11F1431F0F6C81000A003266264008280292102 A00998A03864988828A2C0D9D1842408688002C8C8271080C00EC0000000001200008000000000 240000000000000000'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 "N-[(4-phenylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]qu inazolin-4-amine" }, { 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 "N-[(4-phenylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-4 -quinazolinamine" }, { 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 "N-[(4-phenylphenyl)methyl]-2-[2-(trifluoromethyl)ph enyl]quinazolin-4-amine" }, { 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 "N-[(4-phenylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]qu inazolin-4-amine" }, { 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 "N-[(4-phenylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]qu inazolin-4-amine" }, { 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 "(4-phenylbenzyl)-[2-[2-(trifluoromethyl)phenyl]quinazolin- 4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H20F3N3/c29-28(30,31)24-12-6-4-10-22(24)27-33- 25-13-7-5-11-23(25)26(34-27)32-18-19-14-16-21(17-15-19)20-8-2-1-3-9-20/h1-17H, 18H2,(H,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SQHRNXZOQSGESZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 75, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.16093214" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H20F3N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.5" }, { 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=C(C=C1)C2=CC=C(C=C2)CNC3=NC(=NC4=CC=CC=C43)C5=CC=CC= C5C(F)(F)F" }, { 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=C(C=C1)C2=CC=C(C=C2)CNC3=NC(=NC4=CC=CC=C43)C5=CC=CC= C5C(F)(F)F" }, { 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 { 378, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.16093214" } }, count { heavy-atom 34, 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 } } }