PC-Compounds ::= { { id { id cid 68336675 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 10, 19, 39, 7, 14, 26, 8, 9, 24, 25, 7, 8, 12, 10, 13, 10, 11, 17, 18, 15, 27, 16, 28, 22, 23, 16, 29, 30, 19, 31, 20, 32, 21, 21, 33, 34, 24, 35, 25, 36, 37, 38 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 } }, y { { 905, 10, -3 }, { -3595, 10, -3 }, { 1905, 10, -3 }, { -1095, 10, -3 }, { 3405, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { 9397, 10, -4 }, { -11297, 10, -4 }, { 2405, 10, -3 }, { 4258, 10, -4 }, { -6158, 10, -4 }, { -2095, 10, -3 }, { -595, 10, -3 }, { -2595, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { 3405, 10, -3 }, { 1905, 10, -3 }, { 3905, 10, -3 }, { 2405, 10, -3 }, { 2215, 10, -3 }, { 15596, 10, -4 }, { -17496, 10, -4 }, { 7379, 10, -4 }, { -9279, 10, -4 }, { -2405, 10, -3 }, { 25, 10, -3 }, { -785, 10, -3 }, { -2405, 10, -3 }, { 3715, 10, -3 }, { 1285, 10, -3 }, { 4525, 10, -3 }, { 2095, 10, -3 }, { -3905, 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 }, aid1 { 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 11, 11, 12, 13, 14, 14, 15, 17, 18, 19, 20, 22, 23 }, aid2 { 8, 9, 24, 25, 7, 8, 12, 10, 13, 10, 17, 18, 15, 16, 22, 23, 16, 19, 20, 21, 21, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 431, 10, 0 } }, { 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 5 }, { 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 2 }, { 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 3 }, { 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 '00000371C07B21000000000000000000000000000000000000003C78 81000000000000B1FC00001F00100800000C0CC19E0C3CC6F2C81200A003346744008280203122 2008D8203E6C980826E2C2D1D384740864D011C8D807B0C0F00E00000100000200000000020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-fluoro-4-(4-pyridylamino)-2-quinolyl]phenol" }, { 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 "3-[3-fluoro-4-(pyridin-4-ylamino)-2-quinolinyl]phenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-fluoro-4-(pyridin-4-ylamino)quinolin-2-yl]phenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-fluoro-4-(pyridin-4-ylamino)quinolin-2-yl]phenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-fluoranyl-4-(pyridin-4-ylamino)quinolin-2-yl]phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[3-fluoro-4-(4-pyridylamino)-2-quinolyl]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H14FN3O/c21-18-19(13-4-3-5-15(25)12-13)24-17-7 -2-1-6-16(17)20(18)23-14-8-10-22-11-9-14/h1-12,25H,(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZBXJTUDGNFOYHQ-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 { 41, 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 "331.11209024" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H14FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=C(C(=N2)C3=CC(=CC=C3)O)F)NC4=CC=NC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=C(C(=N2)C3=CC(=CC=C3)O)F)NC4=CC=NC=C4" }, { 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 { 58, 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 "331.11209024" } }, count { heavy-atom 25, 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 } } }