PC-Compounds ::= { { id { id cid 65276887 }, 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 }, element { s, f, n, n, n, 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, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17 }, aid2 { 5, 10, 18, 6, 10, 20, 10, 14, 14, 7, 8, 19, 12, 13, 21, 22, 23, 11, 14, 24, 25, 17, 26, 27, 15, 28, 16, 29, 18, 30, 18, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 19, 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 }, conformers { { x { { 2923, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 3232, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 48198, 10, -4 }, { 3732, 10, -3 }, { 44131, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 50009, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 52505, 10, -4 }, { 53338, 10, -4 }, { 39824, 10, -4 }, { 38991, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 55025, 10, -4 }, { 53653, 10, -4 }, { 44993, 10, -4 } }, y { { 13026, 10, -4 }, { -47852, 10, -4 }, { -2852, 10, -4 }, { 13026, 10, -4 }, { 22536, 10, -4 }, { -7852, 10, -4 }, { -17852, 10, -4 }, { -2852, 10, -4 }, { 30626, 10, -4 }, { 7148, 10, -4 }, { 39762, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { 22536, 10, -4 }, { -32852, 10, -4 }, { -32852, 10, -4 }, { 47852, 10, -4 }, { -37852, 10, -4 }, { -1652, 10, -4 }, { -5952, 10, -4 }, { 2517, 10, -4 }, { 248, 10, -4 }, { -8221, 10, -4 }, { 26167, 10, -4 }, { 34094, 10, -4 }, { 44222, 10, -4 }, { 36295, 10, -4 }, { -19752, 10, -4 }, { -19752, 10, -4 }, { -35952, 10, -4 }, { -35952, 10, -4 }, { 44208, 10, -4 }, { 52868, 10, -4 }, { 51496, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 6, 7, 7, 12, 13, 15, 16 }, aid2 { 5, 10, 10, 14, 14, 8, 12, 13, 15, 16, 18, 18 } } } } } }, 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 { 246, 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 5 }, { 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 1 }, { 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 '00000371E07301004000000000000000000000000001600000003000 0000000000000001C000001D04104000000C28C11B0C331086C81000A4022262240082D0092000 A90988803804888828228099118420086890020888071080800E00000000000000000000000000 000000000000000000'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 "N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-am ine" }, { 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 "N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-am ine" }, { 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 "N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiaz ol-5-amine" }, { 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 "N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-am ine" }, { 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 "N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-am ine" }, { 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 "1-(4-fluorophenyl)ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)am ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H16FN3S/c1-3-4-12-16-13(18-17-12)15-9(2)10-5-7 -11(14)8-6-10/h5-9H,3-4H2,1-2H3,(H,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ATBJHJYFBHFKCN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "265.10489686" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H16FN3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NSC(=N1)NC(C)C2=CC=C(C=C2)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NSC(=N1)NC(C)C2=CC=C(C=C2)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 { 66, 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 "265.10489686" } }, count { heavy-atom 18, 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 } } }