PC-Compounds ::= { { id { id cid 65276856 }, 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, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 6, 13, 14, 18, 9, 13, 28, 8, 13, 8, 8, 10, 11, 19, 12, 20, 21, 22, 23, 24, 25, 26, 27, 14, 15, 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, 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 }, conformers { { x { { 54071, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 3732, 10, -3 }, { 3917, 10, -3 }, { 25158, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 32581, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 44834, 10, -4 }, { 41692, 10, -4 }, { 33506, 10, -4 }, { 2451, 10, -3 }, { 18992, 10, -4 }, { 25806, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { 17071, 10, -4 }, { -13807, 10, -4 }, { -43807, 10, -4 }, { 1193, 10, -4 }, { 17071, 10, -4 }, { 26581, 10, -4 }, { 34672, 10, -4 }, { 26581, 10, -4 }, { -3807, 10, -4 }, { 43807, 10, -4 }, { 33626, 10, -4 }, { -13807, 10, -4 }, { 11193, 10, -4 }, { -18807, 10, -4 }, { -18807, 10, -4 }, { -28807, 10, -4 }, { -28807, 10, -4 }, { -33807, 10, -4 }, { 29008, 10, -4 }, { 2019, 10, -4 }, { -4884, 10, -4 }, { 41285, 10, -4 }, { 49471, 10, -4 }, { 46329, 10, -4 }, { 39792, 10, -4 }, { 32978, 10, -4 }, { 2746, 10, -3 }, { -1907, 10, -4 }, { -15707, 10, -4 }, { -31907, 10, -4 }, { -31907, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 12, 12, 14, 15, 16, 17 }, aid2 { 6, 13, 8, 13, 8, 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 { 268, 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 0000000000000001C000001D04104000000D00C11B0C331086C81000A4022262240082D0092000 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-isopropyl-1,2,4-thiadiazo l-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-propan-2-yl-1,2,4-thiadia zol-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-propan-2-yl-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 "N-[(2,4-difluorophenyl)methyl]-3-propan-2-yl-1,2,4-thiadia zol-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-propan-2-yl-1,2,4-t hiadiazol-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-isopropyl-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/C12H13F2N3S/c1-7(2)11-16-12(18-17-11)15-6-8-3-4-9 (13)5-10(8)14/h3-5,7H,6H2,1-2H3,(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 "UKXINSWVGOCLEF-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 { 39, 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 "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 "CC(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)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 "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 } } }