PC-Compounds ::= { { id { id cid 50898193 }, 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 { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35 }, aid2 { 34, 36, 29, 29, 29, 9, 10, 39, 10, 14, 13, 14, 12, 37, 38, 11, 13, 20, 17, 18, 23, 15, 19, 25, 21, 22, 24, 21, 40, 22, 41, 28, 29, 26, 42, 43, 44, 27, 45, 32, 33, 30, 46, 27, 47, 48, 31, 49, 31, 50, 51, 34, 52, 35, 53, 36, 36, 54 }, order { single, single, 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 } }, 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 { { 38, 10, -1 }, { 55321, 10, -4 }, { 82641, 10, -4 }, { 72641, 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 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 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 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 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 }, { 6935, 10, -3 } }, y { { -5, 10, 0 }, { -6, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { -0, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 4, 10, 0 }, { 24653, 10, -4 }, { -15, 10, -1 }, { -15, 10, -1 }, { 45347, 10, -4 }, { -3, 10, 0 }, { 55, 10, -1 }, { 29792, 10, -4 }, { 40208, 10, -4 }, { 45, 10, -1 }, { 3, 10, 0 }, { 6, 10, 0 }, { 55, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 119, 10, -2 }, { -19, 10, -2 }, { -19, 10, -2 }, { 18454, 10, -4 }, { -181, 10, -2 }, { -181, 10, -2 }, { 51546, 10, -4 }, { 581, 10, -2 }, { 26671, 10, -4 }, { 43329, 10, -4 }, { 419, 10, -2 }, { 662, 10, -2 }, { 581, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { -481, 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 { 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 19, 20, 23, 24, 24, 25, 26, 28, 30, 32, 33, 34, 35 }, aid2 { 10, 14, 13, 14, 11, 13, 20, 17, 18, 23, 19, 25, 21, 22, 21, 22, 28, 26, 27, 32, 33, 30, 27, 31, 31, 34, 35, 36, 36 } } } } } }, 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 { 702, 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 '00000371E07B01800600000000000000000000000000000000003C60 C1820000000000B1F400001D02100000000C0AC11F3431F0F6C81000A003266264008280292107 A0099AE03866988828A2C1DBD1842408688002C8C8271080C00EC4000020001200048800004000 240008000000000000'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-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluorome thyl)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 "2021.10.14" }, value sval "N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluorome thyl)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-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trif luoromethyl)phenyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluorome thyl)phenyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluorome thyl)phenyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-(3,4-dichlorophenyl)benzyl]-[2-[2-(trifluoromethyl)phen yl]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/C28H18Cl2F3N3/c29-23-14-13-19(15-24(23)30)18-11-9 -17(10-12-18)16-34-26-21-6-2-4-8-25(21)35-27(36-26)20-5-1-3-7-22(20)28(31,32)3 3/h1-15H,16H2,(H,34,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VQAOTOOTFMFWRV-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 { 88, 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 "523.0829875" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H18Cl2F3N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "524.4" }, { 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=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=C (C=C5)Cl)Cl)C(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=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=C (C=C5)Cl)Cl)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 "2021.10.14" }, 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 "523.0829875" } }, count { heavy-atom 36, 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 } } }