PC-Compounds ::= { { id { id cid 11575365 }, 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 }, element { 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, c, 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, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 30, 30, 31 }, aid2 { 29, 29, 29, 8, 16, 39, 16, 25, 20, 25, 26, 31, 9, 11, 32, 10, 33, 34, 12, 35, 36, 13, 14, 13, 37, 38, 15, 17, 40, 18, 41, 19, 18, 42, 43, 20, 21, 23, 24, 44, 23, 24, 26, 45, 46, 47, 27, 28, 29, 30, 48, 31, 49, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 11, bottom 9, below 32, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 50981, 10, -4 }, { 54641, 10, -4 }, { 40981, 10, -4 }, { 72125, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 2866, 10, -3 }, { 80727, 10, -4 }, { 89444, 10, -4 }, { 98046, 10, -4 }, { 80611, 10, -4 }, { 97931, 10, -4 }, { 89213, 10, -4 }, { 71453, 10, -4 }, { 89253, 10, -4 }, { 72241, 10, -4 }, { 71252, 10, -4 }, { 80212, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 80799, 10, -4 }, { 93484, 10, -4 }, { 85514, 10, -4 }, { 104139, 10, -4 }, { 100234, 10, -4 }, { 99984, 10, -4 }, { 104048, 10, -4 }, { 6672, 10, -3 }, { 66157, 10, -4 }, { 94623, 10, -4 }, { 65836, 10, -4 }, { 80165, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 86659, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 27577, 10, -4 }, { 41237, 10, -4 }, { 44897, 10, -4 }, { -9109, 10, -4 }, { 6029, 10, -4 }, { 21584, 10, -4 }, { 16237, 10, -4 }, { -14209, 10, -4 }, { -9309, 10, -4 }, { -14409, 10, -4 }, { -24208, 10, -4 }, { -24408, 10, -4 }, { -29308, 10, -4 }, { -29171, 10, -4 }, { -39724, 10, -4 }, { 89, 10, -3 }, { -39585, 10, -4 }, { -44897, 10, -4 }, { 6237, 10, -4 }, { 16237, 10, -4 }, { 1237, 10, -4 }, { 16237, 10, -4 }, { 21237, 10, -4 }, { 6237, 10, -4 }, { 16445, 10, -4 }, { 21237, 10, -4 }, { 31237, 10, -4 }, { 36237, 10, -4 }, { 36237, 10, -4 }, { 31237, 10, -4 }, { 21237, 10, -4 }, { -8009, 10, -4 }, { -4606, 10, -4 }, { -4514, 10, -4 }, { -15556, 10, -4 }, { -8608, 10, -4 }, { -30258, 10, -4 }, { -23402, 10, -4 }, { -12146, 10, -4 }, { -25948, 10, -4 }, { -42824, 10, -4 }, { -42602, 10, -4 }, { -51097, 10, -4 }, { -4963, 10, -4 }, { 27437, 10, -4 }, { 3137, 10, -4 }, { 19566, 10, -4 }, { 42437, 10, -4 }, { 34337, 10, -4 }, { 18137, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 11, 11, 13, 14, 15, 16, 17, 19, 19, 20, 21, 22, 22, 26, 27, 28, 30 }, aid2 { 16, 25, 20, 25, 26, 31, 4, 13, 14, 15, 17, 18, 19, 18, 20, 21, 23, 24, 23, 24, 27, 28, 30, 31 } } } } } }, 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 { 6, 10, 2 } }, { 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 7 }, { 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 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 '00000371E07B81800000000000000000000000000000000000003C78 C1020000000000F1FC00001D00100000000C28C11E143DF0F6C81000A003366764008280293102 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-[(1R)-tetralin-1-yl]-7-[3-(trifluoromethyl)-2-pyridyl]qu inazolin-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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-7-[3-(trifluoro methyl)-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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-7 -[3-(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 "2021.05.07" }, value sval "N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-7-[3-(trifluoro methyl)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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-7-[3-(trifluoro methyl)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 "[(1R)-tetralin-1-yl]-[7-[3-(trifluoromethyl)-2-pyridyl]qui nazolin-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/C24H19F3N4/c25-24(26,27)19-8-4-12-28-22(19)16-10- 11-18-21(13-16)29-14-30-23(18)31-20-9-3-6-15-5-1-2-7-17(15)20/h1-2,4-5,7-8,10- 14,20H,3,6,9H2,(H,29,30,31)/t20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZWWUOVGITRBCLP-HXUWFJFHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "420.15618111" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H19F3N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(C2=CC=CC=C2C1)NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5)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 "C1C[C@H](C2=CC=CC=C2C1)NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5) 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 "420.15618111" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }