PC-Compounds ::= { { id { id cid 22030151 }, 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, 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, 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, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 36, 36, 37, 37, 38, 39 }, aid2 { 28, 28, 28, 40, 40, 40, 14, 18, 19, 23, 46, 16, 18, 16, 26, 49, 22, 33, 26, 38, 14, 16, 20, 17, 17, 21, 22, 41, 19, 42, 43, 21, 44, 45, 24, 25, 47, 48, 27, 28, 29, 30, 31, 32, 50, 36, 51, 37, 52, 35, 53, 33, 54, 55, 35, 38, 40, 56, 39, 57, 39, 58, 59, 60 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 41072, 10, -4 }, { 54718, 10, -4 }, { 51005, 10, -4 }, { 115923, 10, -4 }, { 102263, 10, -4 }, { 112263, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 45961, 10, -4 }, { 72622, 10, -4 }, { 55022, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 3732, 10, -3 }, { 98602, 10, -4 }, { 37359, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 28718, 10, -4 }, { 46038, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 81282, 10, -4 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 55094, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 55094, 10, -4 }, { 40604, 10, -4 }, { 84573, 10, -4 }, { 100723, 10, -4 }, { 104708, 10, -4 }, { 67252, 10, -4 }, { 28742, 10, -4 }, { 84573, 10, -4 }, { 112632, 10, -4 }, { 75912, 10, -4 }, { 14681, 10, -4 }, { 14619, 10, -4 }, { 89942, 10, -4 }, { 84573, 10, -4 }, { 112632, 10, -4 }, { 103972, 10, -4 }, { 98602, 10, -4 } }, y { { 30718, 10, -4 }, { 27005, 10, -4 }, { 13359, 10, -4 }, { -4817, 10, -3 }, { -5183, 10, -3 }, { -3451, 10, -3 }, { 683, 10, -3 }, { 1683, 10, -3 }, { -817, 10, -3 }, { -2317, 10, -3 }, { 2105, 10, -4 }, { -2317, 10, -3 }, { -817, 10, -3 }, { 183, 10, -3 }, { 2038, 10, -4 }, { -1317, 10, -3 }, { 7177, 10, -4 }, { 183, 10, -3 }, { 683, 10, -3 }, { -13516, 10, -4 }, { -8378, 10, -4 }, { 7072, 10, -4 }, { 2183, 10, -3 }, { 17072, 10, -4 }, { 3183, 10, -3 }, { -2817, 10, -3 }, { 22105, 10, -4 }, { 22038, 10, -4 }, { 3683, 10, -3 }, { 3683, 10, -3 }, { -3817, 10, -3 }, { 17138, 10, -4 }, { 7138, 10, -4 }, { -3817, 10, -3 }, { -4317, 10, -3 }, { 4683, 10, -3 }, { 4683, 10, -3 }, { -2817, 10, -3 }, { 5183, 10, -3 }, { -4317, 10, -3 }, { 13376, 10, -4 }, { 1004, 10, -4 }, { 7907, 10, -4 }, { -19716, 10, -4 }, { -11499, 10, -4 }, { 1993, 10, -3 }, { 16004, 10, -4 }, { 22907, 10, -4 }, { -2627, 10, -3 }, { 28305, 10, -4 }, { 3373, 10, -3 }, { 3373, 10, -3 }, { -4127, 10, -3 }, { 20259, 10, -4 }, { 4059, 10, -4 }, { -4937, 10, -3 }, { 4993, 10, -3 }, { 4993, 10, -3 }, { -2507, 10, -3 }, { 5803, 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 { 7, 7, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 20, 22, 24, 25, 25, 26, 27, 29, 30, 31, 32, 34, 34, 36, 37 }, aid2 { 14, 18, 16, 18, 22, 33, 26, 38, 14, 16, 20, 17, 17, 21, 21, 24, 27, 29, 30, 31, 32, 36, 37, 35, 33, 35, 38, 39, 39 } } } } } }, 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 { 79, 10, 1 } }, { 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 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 '00000371E07B81C00000000000000000000000000000000000003C78 B1020000000000B1FE00001D00100000000C08C11F143DF0F6C81000A003366764008280293102 A009D8A03864988868E2C0D9D1942408689002C8C8271080C00E40000040000200008000008000 040000000000000000'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 "2-[(benzylamino)methyl]-7-[3-(trifluoromethyl)-2-pyridyl]- N-[5-(trifluoromethyl)-2-pyridyl]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 "2-[[(phenylmethyl)amino]methyl]-7-[3-(trifluoromethyl)-2-p yridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-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 "2-[(benzylamino)methyl]-7-[3-(trifluoromethyl)pyridin-2-yl ]-N-[5-(trifluoromethyl)pyridin-2-yl]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 "2-[(benzylamino)methyl]-7-[3-(trifluoromethyl)pyridin-2-yl ]-N-[5-(trifluoromethyl)pyridin-2-yl]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 "2-[[(phenylmethyl)amino]methyl]-7-[3-(trifluoromethyl)pyri din-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]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 "benzyl-[[7-[3-(trifluoromethyl)-2-pyridyl]-4-[[5-(trifluor omethyl)-2-pyridyl]amino]quinazolin-2-yl]methyl]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/C28H20F6N6/c29-27(30,31)19-9-11-23(37-15-19)39-26 -20-10-8-18(25-21(28(32,33)34)7-4-12-36-25)13-22(20)38-24(40-26)16-35-14-17-5- 2-1-3-6-17/h1-13,15,35H,14,16H2,(H,37,38,39,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UGCWNPBGXOIFSN-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 { 59, 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 "554.16536364" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H20F6N6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.5" }, { 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)CNCC2=NC3=C(C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)C( =N2)NC5=NC=C(C=C5)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)CNCC2=NC3=C(C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)C( =N2)NC5=NC=C(C=C5)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 { 756, 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 "554.16536364" } }, count { heavy-atom 40, 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 } } }