PC-Compounds ::= { { id { id cid 68947656 }, 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 }, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29 }, aid2 { 26, 13, 13, 15, 34, 10, 19, 22, 46, 47, 7, 9, 12, 10, 14, 9, 11, 13, 30, 16, 17, 18, 19, 31, 20, 32, 22, 23, 21, 33, 24, 35, 25, 36, 37, 21, 38, 39, 27, 28, 40, 26, 41, 26, 42, 29, 43, 29, 44, 45 }, order { single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 11, lbottom 13, right 9, rtop 6, rbottom 30, parity any, type planar } }, 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 }, conformers { { x { { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 41291, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 6069, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 75932, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 95331, 10, -4 }, { 84592, 10, -4 } }, y { { 37673, 10, -4 }, { -17327, 10, -4 }, { -2327, 10, -4 }, { -37327, 10, -4 }, { 7673, 10, -4 }, { -17327, 10, -4 }, { -22327, 10, -4 }, { -2327, 10, -4 }, { -7327, 10, -4 }, { -32327, 10, -4 }, { 7673, 10, -4 }, { -22327, 10, -4 }, { -7327, 10, -4 }, { -1698, 10, -3 }, { -7327, 10, -4 }, { -37673, 10, -4 }, { 12673, 10, -4 }, { 12673, 10, -4 }, { -32327, 10, -4 }, { -22118, 10, -4 }, { -32535, 10, -4 }, { -2327, 10, -4 }, { -17327, 10, -4 }, { 22673, 10, -4 }, { 22673, 10, -4 }, { 27673, 10, -4 }, { -7327, 10, -4 }, { -22327, 10, -4 }, { -17327, 10, -4 }, { -4227, 10, -4 }, { -19227, 10, -4 }, { -1078, 10, -3 }, { -43873, 10, -4 }, { 3873, 10, -4 }, { 9573, 10, -4 }, { 9573, 10, -4 }, { -35427, 10, -4 }, { -18998, 10, -4 }, { -35656, 10, -4 }, { -20427, 10, -4 }, { 25773, 10, -4 }, { 25773, 10, -4 }, { -4227, 10, -4 }, { -28527, 10, -4 }, { -20427, 10, -4 }, { 10773, 10, -4 }, { 10773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 8, 10, 11, 11, 12, 14, 15, 15, 16, 17, 18, 20, 22, 23, 24, 25, 27, 28 }, aid2 { 10, 19, 7, 12, 10, 14, 9, 16, 17, 18, 19, 20, 22, 23, 21, 24, 25, 21, 27, 28, 26, 26, 29, 29 } } } } } }, 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 { 587, 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 4 }, { 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 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 '00000371E07B21000000000000000000000000000000000000003C60 C1000000000000B1F400001F00100000000C08C19E0C3CC0F2C81000A803357754008280203102 2008D8213874D80860F2C09591942008609400C8C9871888C08E80000000000200200000000000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-quinolyl)prop-2- enamide" }, { 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 "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-quinolinyl)-2-pr openamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-quinolin-4-y lprop-2-enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-quinolin-4-ylprop-2 -enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-quinolin-4-yl-prop- 2-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-quinolyl)acrylam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H18FN3O/c25-18-11-9-16(10-12-18)20(24(29)28-23 -8-4-2-6-21(23)26)15-17-13-14-27-22-7-3-1-5-19(17)22/h1-15H,26H2,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TVWVCVRTCVEXPX-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 { 45, 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 "383.14339037" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H18FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.4" }, { 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(=CC=N2)C=C(C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C 4N" }, { 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(=CC=N2)C=C(C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C 4N" }, { 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 { 68, 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 "383.14339037" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }