PC-Compounds ::= { { id { id cid 11590750 }, 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 }, element { f, f, f, f, f, f, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 26, 26, 27, 27, 28, 29, 30, 30, 32, 32, 33 }, aid2 { 25, 25, 25, 31, 31, 31, 12, 15, 38, 15, 29, 17, 29, 23, 33, 12, 13, 34, 35, 36, 37, 16, 21, 15, 17, 20, 24, 25, 19, 19, 22, 23, 39, 22, 40, 27, 41, 42, 26, 28, 43, 30, 31, 28, 44, 45, 46, 32, 47, 33, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 99502, 10, -4 }, { 109385, 10, -4 }, { 89387, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 73465, 10, -4 }, { 82641, 10, -4 }, { 7358, 10, -3 }, { 3866, 10, -3 }, { 81951, 10, -4 }, { 82067, 10, -4 }, { 90553, 10, -4 }, { 64641, 10, -4 }, { 7358, 10, -3 }, { 9927, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 90437, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 107872, 10, -4 }, { 99386, 10, -4 }, { 3, 10, 0 }, { 99039, 10, -4 }, { 107757, 10, -4 }, { 82641, 10, -4 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 75858, 10, -4 }, { 79763, 10, -4 }, { 8816, 10, -3 }, { 84254, 10, -4 }, { 6806, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 85032, 10, -4 }, { 41951, 10, -4 }, { 113277, 10, -4 }, { 98967, 10, -4 }, { 11309, 10, -3 }, { 87998, 10, -4 }, { 1597, 10, -3 }, { 1597, 10, -3 }, { 3, 10, 0 } }, y { { -325, 10, -4 }, { -1044, 10, -3 }, { -10208, 10, -4 }, { 322, 10, -4 }, { 10322, 10, -4 }, { 10322, 10, -4 }, { -5024, 10, -4 }, { 10114, 10, -4 }, { 25669, 10, -4 }, { 35322, 10, -4 }, { -20123, 10, -4 }, { -10124, 10, -4 }, { -25223, 10, -4 }, { 10322, 10, -4 }, { 4975, 10, -4 }, { -20323, 10, -4 }, { 20322, 10, -4 }, { 20322, 10, -4 }, { 25322, 10, -4 }, { 5322, 10, -4 }, { -35222, 10, -4 }, { 10322, 10, -4 }, { 25322, 10, -4 }, { -25423, 10, -4 }, { -10324, 10, -4 }, { 20322, 10, -4 }, { -40322, 10, -4 }, { -35422, 10, -4 }, { 2053, 10, -3 }, { 25322, 10, -4 }, { 10322, 10, -4 }, { 35322, 10, -4 }, { 40322, 10, -4 }, { -18976, 10, -4 }, { -25924, 10, -4 }, { -11271, 10, -4 }, { -4323, 10, -4 }, { -8062, 10, -4 }, { 31522, 10, -4 }, { -878, 10, -4 }, { -3826, 10, -3 }, { 7222, 10, -4 }, { -22386, 10, -4 }, { -46522, 10, -4 }, { -38584, 10, -4 }, { 23651, 10, -4 }, { 22222, 10, -4 }, { 38422, 10, -4 }, { 46522, 10, -4 } }, 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 }, aid1 { 8, 8, 9, 9, 10, 10, 13, 13, 14, 14, 14, 16, 17, 18, 18, 20, 21, 23, 24, 26, 27, 30, 32 }, aid2 { 15, 29, 17, 29, 23, 33, 16, 21, 15, 17, 20, 24, 19, 19, 22, 22, 27, 26, 28, 30, 28, 32, 33 } } } } } }, 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 10 }, { 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 '00000371E07B81C00000000000000000000000000000000000003C78 81000000000000B1FC00001D00100000000C08C11E143DF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000040001200008000008000 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-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluorometh yl)-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 "2021.05.07" }, value sval "N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluorometh yl)-2-pyridinyl]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(triflu oromethyl)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 "2021.05.07" }, value sval "N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluorometh yl)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 "2021.05.07" }, value sval "N-[2-[2-(trifluoromethyl)phenyl]ethyl]-7-[3-(trifluorometh yl)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 "2021.05.07" }, value sval "2-[2-(trifluoromethyl)phenyl]ethyl-[7-[3-(trifluoromethyl) -2-pyridyl]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/C23H16F6N4/c24-22(25,26)17-5-2-1-4-14(17)9-11-31- 21-16-8-7-15(12-19(16)32-13-33-21)20-18(23(27,28)29)6-3-10-30-20/h1-8,10,12-13 H,9,11H2,(H,31,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CSXBGAAXHPNCHX-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 { 62, 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 "462.12791550" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H16F6N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.4" }, { 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)CCNC2=NC=NC3=C2C=CC(=C3)C4=C(C=CC=N4)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)CCNC2=NC=NC3=C2C=CC(=C3)C4=C(C=CC=N4)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 { 507, 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 "462.12791550" } }, count { heavy-atom 33, 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 } } }