PC-Compounds ::= { { id { id cid 69345594 }, 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 }, element { f, o, o, n, n, n, 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, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 10, 14, 10, 13, 29, 19, 20, 14, 38, 39, 8, 9, 10, 26, 14, 27, 28, 11, 12, 17, 30, 18, 31, 16, 20, 16, 19, 22, 32, 21, 33, 21, 34, 23, 35, 24, 36, 25, 37, 25, 40, 41 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 26, parity any, 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 }, conformers { { x { { 115942, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75932, 10, -4 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 63981, 10, -4 }, { 84592, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 95331, 10, -4 }, { 84592, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -23877, 10, -4 }, { -18877, 10, -4 }, { 6123, 10, -4 }, { -3877, 10, -4 }, { -23877, 10, -4 }, { 21123, 10, -4 }, { -3877, 10, -4 }, { 6123, 10, -4 }, { -8877, 10, -4 }, { -8877, 10, -4 }, { -18877, 10, -4 }, { -3877, 10, -4 }, { -8877, 10, -4 }, { 11123, 10, -4 }, { -8877, 10, -4 }, { -3877, 10, -4 }, { -23877, 10, -4 }, { -8877, 10, -4 }, { -18877, 10, -4 }, { -18877, 10, -4 }, { -18877, 10, -4 }, { -353, 10, -3 }, { -24223, 10, -4 }, { -8669, 10, -4 }, { -19085, 10, -4 }, { -777, 10, -4 }, { 11949, 10, -4 }, { 5047, 10, -4 }, { 2323, 10, -4 }, { -21977, 10, -4 }, { 2323, 10, -4 }, { 2323, 10, -4 }, { -30077, 10, -4 }, { -5777, 10, -4 }, { -21977, 10, -4 }, { 267, 10, -3 }, { -30423, 10, -4 }, { 24223, 10, -4 }, { 24223, 10, -4 }, { -5548, 10, -4 }, { -22205, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 9, 9, 11, 12, 13, 13, 15, 15, 15, 17, 18, 19, 22, 23, 24 }, aid2 { 19, 20, 8, 11, 12, 17, 18, 16, 20, 16, 19, 22, 21, 21, 23, 24, 25, 25 } } } } } }, 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 { 479, 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 "2021.05.07" }, value ival 4 }, { 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 2 }, { 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 5 }, { 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 '00000371E07B31000000000000000000000000000000000000003C60 80000000000000B1F400001F00100000000D08C19E0C3CC0F2C81000A803357754008280203112 2008D8213874980860F2C09591942008609400C8C8071D88C08E80000000000200000000000000 040000000000000000'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 "2-(4-fluorophenyl)-N-(3-quinolyl)butanediamide" }, { 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 "2-(4-fluorophenyl)-N-(3-quinolinyl)butanediamide" }, { 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 "2-(4-fluorophenyl)-N-quinolin-3-ylbutanediamide" }, { 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 "2-(4-fluorophenyl)-N-quinolin-3-ylbutanediamide" }, { 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 "2-(4-fluorophenyl)-N-quinolin-3-yl-butanediamide" }, { 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 "2-(4-fluorophenyl)-N-(3-quinolyl)succinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16FN3O2/c20-14-7-5-12(6-8-14)16(10-18(21)24)1 9(25)23-15-9-13-3-1-2-4-17(13)22-11-15/h1-9,11,16H,10H2,(H2,21,24)(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VHHNMMYYJYZDMU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "337.12265492" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)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 { 851, 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 "337.12265492" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }