PC-Compounds ::= { { id { id cid 24795088 }, 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 }, element { f, f, f, f, o, o, 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, h, h, h, h, h, h, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 17, 17, 17, 23, 11, 47, 16, 21, 15, 24, 48, 27, 32, 10, 12, 13, 14, 11, 34, 35, 15, 17, 16, 19, 36, 37, 38, 39, 40, 41, 42, 43, 18, 20, 22, 23, 44, 21, 45, 46, 49, 50, 23, 51, 25, 26, 27, 28, 29, 52, 30, 31, 53, 30, 54, 55, 32, 56, 33, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 15, bottom 10, below 17, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 74409, 10, -4 }, { 65749, 10, -4 }, { 55749, 10, -4 }, { 50749, 10, -4 }, { 75749, 10, -4 }, { 29078, 10, -4 }, { 74409, 10, -4 }, { 92009, 10, -4 }, { 50749, 10, -4 }, { 55749, 10, -4 }, { 65749, 10, -4 }, { 45749, 10, -4 }, { 42088, 10, -4 }, { 59409, 10, -4 }, { 65749, 10, -4 }, { 35749, 10, -4 }, { 65749, 10, -4 }, { 30749, 10, -4 }, { 50749, 10, -4 }, { 2103, 10, -3 }, { 2, 10, 0 }, { 35749, 10, -4 }, { 45749, 10, -4 }, { 74409, 10, -4 }, { 83069, 10, -4 }, { 65749, 10, -4 }, { 83069, 10, -4 }, { 92009, 10, -4 }, { 65749, 10, -4 }, { 74409, 10, -4 }, { 101069, 10, -4 }, { 101069, 10, -4 }, { 10971, 10, -3 }, { 56825, 10, -4 }, { 49923, 10, -4 }, { 45188, 10, -4 }, { 36719, 10, -4 }, { 38988, 10, -4 }, { 56309, 10, -4 }, { 64778, 10, -4 }, { 62509, 10, -4 }, { 59643, 10, -4 }, { 63628, 10, -4 }, { 56949, 10, -4 }, { 1483, 10, -3 }, { 2037, 10, -3 }, { 81118, 10, -4 }, { 79778, 10, -4 }, { 18082, 10, -4 }, { 13935, 10, -4 }, { 32649, 10, -4 }, { 60379, 10, -4 }, { 91937, 10, -4 }, { 60379, 10, -4 }, { 74409, 10, -4 }, { 106427, 10, -4 }, { 10659, 10, -3 }, { 115068, 10, -4 }, { 112831, 10, -4 } }, y { { 27673, 10, -4 }, { 32673, 10, -4 }, { 22673, 10, -4 }, { -30628, 10, -4 }, { 12673, 10, -4 }, { 2723, 10, -4 }, { -2327, 10, -4 }, { -32673, 10, -4 }, { 4013, 10, -4 }, { 12673, 10, -4 }, { 12673, 10, -4 }, { -4647, 10, -4 }, { 9013, 10, -4 }, { -987, 10, -4 }, { 2673, 10, -4 }, { -4647, 10, -4 }, { 22673, 10, -4 }, { -13308, 10, -4 }, { -13308, 10, -4 }, { -11215, 10, -4 }, { -1328, 10, -4 }, { -21968, 10, -4 }, { -21968, 10, -4 }, { -12327, 10, -4 }, { -17327, 10, -4 }, { -17327, 10, -4 }, { -27327, 10, -4 }, { -1198, 10, -3 }, { -27327, 10, -4 }, { -32327, 10, -4 }, { -17118, 10, -4 }, { -27535, 10, -4 }, { -32568, 10, -4 }, { 18779, 10, -4 }, { 14794, 10, -4 }, { 14382, 10, -4 }, { 12113, 10, -4 }, { 3644, 10, -4 }, { -6356, 10, -4 }, { -4087, 10, -4 }, { 4382, 10, -4 }, { 375, 10, -3 }, { -3153, 10, -4 }, { -13308, 10, -4 }, { -11206, 10, -4 }, { -1738, 10, -3 }, { 15773, 10, -4 }, { 773, 10, -4 }, { 4568, 10, -4 }, { -2615, 10, -4 }, { -27337, 10, -4 }, { -14227, 10, -4 }, { -578, 10, -3 }, { -30427, 10, -4 }, { -38527, 10, -4 }, { -13998, 10, -4 }, { -37926, 10, -4 }, { -35689, 10, -4 }, { -27211, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 12, 12, 16, 18, 19, 22, 24, 24, 25, 25, 26, 27, 28, 29, 31 }, aid2 { 27, 32, 5, 16, 19, 18, 22, 23, 23, 25, 26, 27, 28, 29, 30, 31, 30, 32 } } } } } }, 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 { 675, 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 8 }, { 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 6 }, { 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 '00000371E07B31C00000000000000000000000000001200000003C60 80000000000048B1F400001F00100800000E4CE19E1E32C6F2C81600A003246244008288202122 200898A03C6C980E26E2C4F1DB867C28E4D011D8E80790E0FC0F80000200040A00000000040008 140000000000000000'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 "(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-y l)-4-methyl-2-[[(2-methyl-5-quinolyl)amino]methyl]pentan-2-ol" }, { 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 "(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-y l)-4-methyl-2-[[(2-methyl-5-quinolinyl)amino]methyl]-2-pentanol" }, { 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 "(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benz ofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol" }, { 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 "(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran- 7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol" }, { 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 "(2R)-1,1,1-tris(fluoranyl)-4-(5-fluoranyl-2,3-dihydro-1-be nzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol" }, { 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 "(2R)-1,1,1-trifluoro-4-(5-fluorocoumaran-7-yl)-4-methyl-2- [[(2-methyl-5-quinolyl)amino]methyl]pentan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30 -14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12, 30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VJGFOYBQOIPQFY-XMMPIXPASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 62, 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 "462.19304072" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H26F4N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "462.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(C=C1)C(=CC=C2)NCC(CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C (F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=C(C=C1)C(=CC=C2)NC[C@](CC(C)(C)C3=CC(=CC4=C3OCC4)F )(C(F)(F)F)O" }, { 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 { 544, 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 "462.19304072" } }, count { heavy-atom 33, 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 } } }