PC-Compounds ::= { { id { id cid 67368852 }, 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 }, element { f, f, f, n, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 15, 16, 16, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 17, 17, 14, 15, 14, 22, 34, 13, 24, 18, 24, 21, 25, 24, 43, 44, 11, 12, 13, 14, 17, 15, 19, 16, 21, 18, 20, 23, 25, 33, 26, 35, 36, 28, 29, 27, 37, 38, 27, 39, 40, 30, 41, 31, 42, 32, 45, 32, 46, 47 }, order { single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, double, single, 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 }, conformers { { x { { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 2866, 10, -3 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63509, 10, -4 }, { 23291, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { -176, 10, -3 }, { 119, 10, -2 }, { 1556, 10, -3 }, { -131, 10, -2 }, { -131, 10, -2 }, { 219, 10, -2 }, { 369, 10, -2 }, { -8308, 10, -4 }, { 369, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 219, 10, -2 }, { 69, 10, -2 }, { 319, 10, -2 }, { 7247, 10, -4 }, { 16553, 10, -4 }, { -13447, 10, -4 }, { -231, 10, -2 }, { 37247, 10, -4 }, { 319, 10, -2 }, { 2108, 10, -4 }, { 21692, 10, -4 }, { 32108, 10, -4 }, { -281, 10, -2 }, { -281, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -431, 10, -2 }, { 13446, 10, -4 }, { -1, 10, 0 }, { 10354, 10, -4 }, { -19646, 10, -4 }, { 43446, 10, -4 }, { 5229, 10, -4 }, { 18571, 10, -4 }, { 35229, 10, -4 }, { -25, 10, -1 }, { -25, 10, -1 }, { 431, 10, -2 }, { 338, 10, -2 }, { -412, 10, -2 }, { -412, 10, -2 }, { -493, 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 }, aid1 { 4, 4, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 12, 13, 15, 16, 16, 18, 19, 20, 22, 22, 23, 26, 28, 29, 30, 31 }, aid2 { 14, 15, 13, 24, 18, 24, 21, 25, 11, 12, 14, 15, 19, 16, 21, 18, 20, 23, 25, 26, 28, 29, 27, 27, 30, 31, 32, 32 } } } } } }, 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 { 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 "2021.05.07" }, 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 2 }, { 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 '00000371C07B81800000000000000000000000000000000000003C78 B1020000000000B1FE00001D00100000000C08C11E143DF0F6C81000A0033667640082802D3112 A009D8203874988868E2C0D9D1942408689002C8C8271080C00E80000000000200000000000000 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 "4-(2-aminoquinazolin-4-yl)-N-phenyl-3-(trifluoromethyl)-1, 7-naphthyridin-2-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 "4-(2-amino-4-quinazolinyl)-N-phenyl-3-(trifluoromethyl)-1, 7-naphthyridin-2-amine" }, { 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 "4-(2-aminoquinazolin-4-yl)-N-phenyl-3-(trifluoromet hyl)-1,7-naphthyridin-2-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 "4-(2-aminoquinazolin-4-yl)-N-phenyl-3-(trifluoromethyl)-1, 7-naphthyridin-2-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 "4-(2-azanylquinazolin-4-yl)-N-phenyl-3-(trifluoromethyl)-1 ,7-naphthyridin-2-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-(2-aminoquinazolin-4-yl)-3-(trifluoromethyl)-1,7-naphth yridin-2-yl]-phenyl-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/C23H15F3N6/c24-23(25,26)19-18(20-15-8-4-5-9-16(15 )31-22(27)32-20)14-10-11-28-12-17(14)30-21(19)29-13-6-2-1-3-7-13/h1-12H,(H,29, 30)(H2,27,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSZZAAZDNQRJLF-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 { 48, 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 "432.13102899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H15F3N6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.4" }, { 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)NC2=NC3=C(C=CN=C3)C(=C2C(F)(F)F)C4=NC(=NC5=CC =CC=C54)N" }, { 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)NC2=NC3=C(C=CN=C3)C(=C2C(F)(F)F)C4=NC(=NC5=CC =CC=C54)N" }, { 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 { 896, 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 "432.13102899" } }, count { heavy-atom 32, 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 } } }