PC-Compounds ::= { { id { id cid 65276858 }, 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 }, element { s, f, f, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 6, 12, 14, 18, 9, 12, 25, 11, 12, 11, 8, 11, 19, 20, 13, 21, 22, 10, 23, 24, 14, 15, 26, 27, 28, 16, 17, 29, 18, 30, 18, 31 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 54071, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 35103, 10, -4 }, { 3917, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 33292, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 4431, 10, -3 }, { 43477, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 38308, 10, -4 }, { 29648, 10, -4 }, { 28277, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { 13026, 10, -4 }, { -17852, 10, -4 }, { -47852, 10, -4 }, { -2852, 10, -4 }, { 13026, 10, -4 }, { 22536, 10, -4 }, { 30626, 10, -4 }, { 39762, 10, -4 }, { -7852, 10, -4 }, { -17852, 10, -4 }, { 22536, 10, -4 }, { 7148, 10, -4 }, { 47852, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { -32852, 10, -4 }, { -32852, 10, -4 }, { -37852, 10, -4 }, { 34094, 10, -4 }, { 26167, 10, -4 }, { 36295, 10, -4 }, { 44222, 10, -4 }, { -2026, 10, -4 }, { -8929, 10, -4 }, { -5952, 10, -4 }, { 51496, 10, -4 }, { 52868, 10, -4 }, { 44208, 10, -4 }, { -19752, 10, -4 }, { -35952, 10, -4 }, { -35952, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 10, 10, 14, 15, 16, 17 }, aid2 { 6, 12, 11, 12, 11, 14, 15, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 258, 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 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 '00000371C07301804000000000000000000000000001600000003000 0000000000000001C000001D04104000000C00C11B0C331086C81000A4022262240082D0092000 A90988803804888828228099118420086880020888071080000E00000000000000000000000000 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-[(2,4-difluorophenyl)methyl]-3-propyl-1,2,4-thiadiazol-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 "N-[(2,4-difluorophenyl)methyl]-3-propyl-1,2,4-thiadiazol-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 "N-[(2,4-difluorophenyl)methyl]-3-propyl-1,2,4-thiad iazol-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-[(2,4-difluorophenyl)methyl]-3-propyl-1,2,4-thiadiazol-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-propyl-1,2,4-thiadi azol-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 "(2,4-difluorobenzyl)-(3-propyl-1,2,4-thiadiazol-5-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H13F2N3S/c1-2-3-11-16-12(18-17-11)15-7-8-4-5-9 (13)6-10(8)14/h4-6H,2-3,7H2,1H3,(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 "LVZYSPZAOBHNOO-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "269.07982493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H13F2N3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "269.32" }, { 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)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 "CCCC1=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 "269.07982493" } }, count { heavy-atom 18, 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 } } }