PC-Compounds ::= { { id { id cid 65276804 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 5, 12, 15, 19, 8, 12, 8, 12, 13, 31, 8, 9, 10, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28, 14, 29, 30, 15, 16, 17, 18, 32, 19, 33, 19, 34 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 37891, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54071, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 56859, 10, -4 }, { 50981, 10, -4 }, { 62736, 10, -4 }, { 48768, 10, -4 }, { 64949, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 67752, 10, -4 }, { 66381, 10, -4 }, { 57721, 10, -4 }, { 52413, 10, -4 }, { 43752, 10, -4 }, { 45124, 10, -4 }, { 61304, 10, -4 }, { 69965, 10, -4 }, { 68593, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { 17594, 10, -4 }, { -13284, 10, -4 }, { -43284, 10, -4 }, { 17594, 10, -4 }, { 27104, 10, -4 }, { 1716, 10, -4 }, { 35194, 10, -4 }, { 27104, 10, -4 }, { 43284, 10, -4 }, { 41072, 10, -4 }, { 29316, 10, -4 }, { 11716, 10, -4 }, { -3284, 10, -4 }, { -13284, 10, -4 }, { -18284, 10, -4 }, { -18284, 10, -4 }, { -28284, 10, -4 }, { -28284, 10, -4 }, { -33284, 10, -4 }, { 3964, 10, -3 }, { 483, 10, -2 }, { 46929, 10, -4 }, { 46088, 10, -4 }, { 44716, 10, -4 }, { 36056, 10, -4 }, { 243, 10, -2 }, { 25672, 10, -4 }, { 34332, 10, -4 }, { 2542, 10, -4 }, { -4361, 10, -4 }, { -1384, 10, -4 }, { -15184, 10, -4 }, { -31384, 10, -4 }, { -31384, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 14, 14, 15, 16, 17, 18 }, aid2 { 5, 12, 8, 12, 8, 15, 16, 17, 18, 19, 19 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 298, 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 6 }, { 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 4 }, { 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 '00000371C07301804000000000000000000000000001600000003000 0000000000000001C000001D04104000000E00C11B0C331086C81000A4022262240082D0092000 A90988802804888828228099118420086880020888071080000E00000000000000000000000000 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 "3-tert-butyl-N-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiaz ol-5-amine" }, { 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 "3-tert-butyl-N-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiaz ol-5-amine" }, { 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 "3-tert-butyl-N-[(2,4-difluorophenyl)methyl]- 1,2,4-thiadiazol-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 "3-tert-butyl-N-[(2,4-difluorophenyl)methyl]-1,2,4-thiadiaz ol-5-amine" }, { 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-[[2,4-bis(fluoranyl)phenyl]methyl]-3-tert-butyl-1,2,4-th iadiazol-5-amine" }, { 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 "(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2,4-difluorobenzyl)a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H15F2N3S/c1-13(2,3)11-17-12(19-18-11)16-7-8-4- 5-9(14)6-10(8)15/h4-6H,7H2,1-3H3,(H,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CPFYVRHSBXYANQ-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 { 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 "283.09547499" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H15F2N3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=NSC(=N1)NCC2=C(C=C(C=C2)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C1=NSC(=N1)NCC2=C(C=C(C=C2)F)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 "283.09547499" } }, count { heavy-atom 19, 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 } } }