PC-Compounds ::= { { id { id cid 60167794 }, 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, 55, 56, 57, 58, 59, 60 }, element { f, f, f, f, f, f, 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, c, c, 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, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 36, 36, 37, 37, 38, 39, 39, 41, 41, 42 }, aid2 { 34, 34, 34, 35, 35, 35, 40, 40, 40, 13, 17, 45, 17, 28, 23, 28, 14, 43, 44, 19, 20, 16, 21, 22, 24, 25, 18, 23, 31, 21, 46, 22, 47, 48, 49, 33, 26, 50, 27, 51, 30, 35, 30, 34, 29, 32, 36, 52, 37, 53, 39, 40, 38, 54, 41, 55, 38, 56, 57, 42, 58, 42, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 43, 10, -1 }, { 2934, 10, -3 }, { 33, 10, -1 }, { 81301, 10, -4 }, { 67641, 10, -4 }, { 77641, 10, -4 }, { 82641, 10, -4 }, { 72641, 10, -4 }, { 62641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 55321, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { -5933, 10, -3 }, { -5567, 10, -3 }, { -4201, 10, -3 }, { -5567, 10, -3 }, { -5933, 10, -3 }, { -4201, 10, -3 }, { 2933, 10, -3 }, { 1933, 10, -3 }, { 2933, 10, -3 }, { 1433, 10, -3 }, { 2933, 10, -3 }, { 4433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -2067, 10, -3 }, { -3067, 10, -3 }, { 2433, 10, -3 }, { 2933, 10, -3 }, { -567, 10, -3 }, { -567, 10, -3 }, { -1567, 10, -3 }, { -1567, 10, -3 }, { 3933, 10, -3 }, { -3567, 10, -3 }, { -3567, 10, -3 }, { -4567, 10, -3 }, { -4567, 10, -3 }, { 3933, 10, -3 }, { 4433, 10, -3 }, { -5067, 10, -3 }, { 23984, 10, -4 }, { 3933, 10, -3 }, { 44677, 10, -4 }, { -5067, 10, -3 }, { -5067, 10, -3 }, { 5433, 10, -3 }, { 29122, 10, -4 }, { 39538, 10, -4 }, { 4433, 10, -3 }, { 2933, 10, -3 }, { 5933, 10, -3 }, { 5433, 10, -3 }, { 8254, 10, -4 }, { 15156, 10, -4 }, { 1123, 10, -3 }, { -257, 10, -3 }, { -257, 10, -3 }, { -1877, 10, -3 }, { -1877, 10, -3 }, { -3257, 10, -3 }, { -3257, 10, -3 }, { -5687, 10, -3 }, { 17784, 10, -4 }, { 50876, 10, -4 }, { 5743, 10, -3 }, { 26001, 10, -4 }, { 42659, 10, -4 }, { 4123, 10, -3 }, { 6553, 10, -3 }, { 5743, 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, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 23, 24, 25, 26, 27, 29, 29, 31, 32, 33, 36, 37, 39, 41 }, aid2 { 17, 28, 23, 28, 19, 20, 21, 22, 24, 25, 18, 23, 31, 21, 22, 33, 26, 27, 30, 30, 32, 36, 37, 39, 38, 41, 38, 42, 42 } } } } } }, 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 { 846, 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 12 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B01C00000000000000000000000000000000000003C60 C1820000000000B1F400001D00100000000C08C11F1431F0F6C81000A003266264008280292102 A00998A03864988828A2C0D9D1842408688002C8C8271080C00EC0000200001200008000040000 240000000000000000'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 "N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-[2- (trifluoromethyl)phenyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]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 "2021.05.07" }, value sval "N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl ]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine" }, { 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 "N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-[2- (trifluoromethyl)phenyl]quinazolin-4-amine" }, { 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 "N-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-2-[2- (trifluoromethyl)phenyl]quinazolin-4-amine" }, { 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 "[4-[3,5-bis(trifluoromethyl)phenyl]benzyl]-[2-[2-(trifluor omethyl)phenyl]quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H18F9N3/c31-28(32,33)20-13-19(14-21(15-20)29(3 4,35)36)18-11-9-17(10-12-18)16-40-26-23-6-2-4-8-25(23)41-27(42-26)22-5-1-3-7-2 4(22)30(37,38)39/h1-15H,16H2,(H,40,41,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RAWVHLLSQGJVOE-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 { 93, 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 "591.13570105" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H18F9N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "591.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=C C(=C5)C(F)(F)F)C(F)(F)F)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=C C(=C5)C(F)(F)F)C(F)(F)F)C(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 "2021.05.07" }, value fval { 378, 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 "591.13570105" } }, count { heavy-atom 42, 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 } } }