PC-Compounds ::= { { id { id cid 65450526 }, 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 }, element { cl, s, f, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 15, 7, 8, 19, 9, 9, 10, 11, 22, 12, 14, 13, 12, 15, 13, 16, 14, 19, 17, 18, 20, 23, 18, 24, 25, 21, 21, 26, 27 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, double, double, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 69939, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -1, 10, 0 }, { -2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { -11953, 10, -4 }, { -28047, 10, -4 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -25, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { -3, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { 31, 10, -2 }, { -62, 10, -2 }, { -362, 10, -2 }, { -281, 10, -2 }, { 19, 10, -2 }, { 181, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 8, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 7, 8, 12, 14, 12, 15, 13, 16, 14, 19, 17, 18, 20, 18, 21, 21 } } } } } }, 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 { 402, 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 7 }, { 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 2 }, { 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 '000003718073B1004400000000000000000000000001600000003060 0000000000005801F400001D0214400000080A81162830C0B2D04000A101246243008200042117 0028982030769A0860E2C1D3D1D42408609080C8C807100000000000400006000030000080000C 000060000000000000'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 "5-chloro-N-(3-fluoro-2-nitro-phenyl)-2,1,3-benzothiadiazol -4-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 "5-chloro-N-(3-fluoro-2-nitrophenyl)-2,1,3-benzothiadiazol- 4-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 "5-chloro-N-(3-fluoro-2-nitrophenyl)-2,1,3-benzothia diazol-4-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 "5-chloro-N-(3-fluoro-2-nitrophenyl)-2,1,3-benzothiadiazol- 4-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 "5-chloranyl-N-(3-fluoranyl-2-nitro-phenyl)-2,1,3-benzothia diazol-4-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 "(5-chloropiazthiol-4-yl)-(3-fluoro-2-nitro-phenyl)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/C12H6ClFN4O2S/c13-6-4-5-8-11(17-21-16-8)10(6)15-9 -3-1-2-7(14)12(9)18(19)20/h1-5,15H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MHSPIWHDMIYLSV-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 { 44, 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 "323.9884025" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H6ClFN4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.72" }, { 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(=C(C(=C1)F)[N+](=O)[O-])NC2=C(C=CC3=NSN=C32)Cl" }, { 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(=C(C(=C1)F)[N+](=O)[O-])NC2=C(C=CC3=NSN=C32)Cl" }, { 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 { 112, 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 "323.9884025" } }, count { heavy-atom 21, 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 } } }