PC-Compounds ::= { { id { id cid 71762207 }, 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, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 30, 30, 31, 31, 32 }, aid2 { 33, 33, 33, 12, 14, 34, 16, 29, 42, 16, 25, 18, 27, 24, 46, 47, 29, 30, 29, 32, 12, 13, 20, 17, 16, 19, 15, 22, 18, 23, 21, 35, 24, 21, 36, 25, 37, 38, 27, 39, 26, 40, 28, 41, 28, 43, 44, 45, 31, 33, 32, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 { { 75989, 10, -4 }, { 85873, 10, -4 }, { 95988, 10, -4 }, { 51532, 10, -4 }, { 69016, 10, -4 }, { 78192, 10, -4 }, { 25551, 10, -4 }, { 25333, 10, -4 }, { 77502, 10, -4 }, { 86335, 10, -4 }, { 60192, 10, -4 }, { 51532, 10, -4 }, { 60192, 10, -4 }, { 42871, 10, -4 }, { 42871, 10, -4 }, { 69131, 10, -4 }, { 42871, 10, -4 }, { 34211, 10, -4 }, { 51532, 10, -4 }, { 69131, 10, -4 }, { 42871, 10, -4 }, { 34211, 10, -4 }, { 51972, 10, -4 }, { 34051, 10, -4 }, { 78192, 10, -4 }, { 52052, 10, -4 }, { 25551, 10, -4 }, { 43031, 10, -4 }, { 77618, 10, -4 }, { 86104, 10, -4 }, { 94821, 10, -4 }, { 94937, 10, -4 }, { 85988, 10, -4 }, { 56901, 10, -4 }, { 37502, 10, -4 }, { 51532, 10, -4 }, { 6906, 10, -3 }, { 37502, 10, -4 }, { 34211, 10, -4 }, { 57305, 10, -4 }, { 8355, 10, -3 }, { 63611, 10, -4 }, { 57433, 10, -4 }, { 20182, 10, -4 }, { 43007, 10, -4 }, { 25262, 10, -4 }, { 2, 10, 0 }, { 100155, 10, -4 }, { 100342, 10, -4 } }, y { { -50914, 10, -4 }, { -61029, 10, -4 }, { -51145, 10, -4 }, { 19515, 10, -4 }, { -20831, 10, -4 }, { -5693, 10, -4 }, { 34515, 10, -4 }, { 54829, 10, -4 }, { -3593, 10, -3 }, { -21032, 10, -4 }, { 4515, 10, -4 }, { 9515, 10, -4 }, { -5485, 10, -4 }, { 24515, 10, -4 }, { 34515, 10, -4 }, { -10832, 10, -4 }, { 4515, 10, -4 }, { 39515, 10, -4 }, { -10485, 10, -4 }, { 9861, 10, -4 }, { -5485, 10, -4 }, { 19515, 10, -4 }, { 39583, 10, -4 }, { 4993, 10, -3 }, { 4723, 10, -4 }, { 49999, 10, -4 }, { 24515, 10, -4 }, { 55207, 10, -4 }, { -25931, 10, -4 }, { -4103, 10, -3 }, { -36131, 10, -4 }, { -26131, 10, -4 }, { -5103, 10, -3 }, { 22615, 10, -4 }, { 7615, 10, -4 }, { -16685, 10, -4 }, { 16061, 10, -4 }, { -8585, 10, -4 }, { 13315, 10, -4 }, { 36421, 10, -4 }, { 7844, 10, -4 }, { -23869, 10, -4 }, { 53078, 10, -4 }, { 21415, 10, -4 }, { 61407, 10, -4 }, { 61029, 10, -4 }, { 51667, 10, -4 }, { -39293, 10, -4 }, { -23094, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 20, 22, 23, 24, 26, 30, 31 }, aid2 { 16, 25, 18, 27, 29, 30, 29, 32, 12, 13, 20, 17, 16, 19, 15, 22, 18, 23, 21, 24, 21, 25, 27, 26, 28, 28, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 65, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B81800000000000000000000000000000000000003C78 B1020000000000B1FE00001D00100000000C08C11E143DF0F6C81000A003366764008280293112 A009D8203874988868E2C0D9D1942408689002C8C8271080800E80000040001200200000008000 240040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-5-isoquin olyl]quinoline-4,8-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N4-[1-[[4-(trifluoromethyl)-2-pyrimidinyl]amino]-5-isoquin olinyl]quinoline-4,8-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-N-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]is oquinolin-5-yl]quinoline-4,8-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-N-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]isoquinol in-5-yl]quinoline-4,8-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]isoquinoli n-5-yl]quinoline-4,8-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(8-amino-4-quinolyl)-[1-[[4-(trifluoromethyl)pyrimidin-2-y l]amino]-5-isoquinolyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H16F3N7/c24-23(25,26)19-9-12-30-22(32-19)33-21 -14-3-2-6-17(13(14)7-10-29-21)31-18-8-11-28-20-15(18)4-1-5-16(20)27/h1-12H,27H 2,(H,28,31)(H,29,30,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IXMSGTXQIKEWHG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 46, 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 "447.14192803" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H16F3N7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C=CN=C2C(=C1)N)NC3=CC=CC4=C3C=CN=C4NC5=NC=CC(=N5) C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C=CN=C2C(=C1)N)NC3=CC=CC4=C3C=CN=C4NC5=NC=CC(=N5) C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.14192803" } }, 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 } } }