PC-Compounds ::= { { id { id cid 65475233 }, 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 }, element { cl, s, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21 }, aid2 { 18, 7, 9, 5, 6, 10, 11, 22, 12, 14, 13, 16, 27, 28, 17, 12, 15, 13, 18, 14, 17, 16, 19, 23, 19, 20, 21, 24, 21, 25, 26 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 4064, 10, -3 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 64103, 10, -4 }, { 44691, 10, -4 }, { 45981, 10, -4 }, { 30752, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 } }, y { { -3824, 10, -4 }, { 36924, 10, -4 }, { -13824, 10, -4 }, { 6176, 10, -4 }, { -5777, 10, -4 }, { -21872, 10, -4 }, { 27846, 10, -4 }, { -33824, 10, -4 }, { 35894, 10, -4 }, { -3824, 10, -4 }, { 11176, 10, -4 }, { -8824, 10, -4 }, { 21176, 10, -4 }, { -18824, 10, -4 }, { -8824, 10, -4 }, { -23824, 10, -4 }, { 26176, 10, -4 }, { 6176, 10, -4 }, { -18824, 10, -4 }, { 21176, 10, -4 }, { 11176, 10, -4 }, { 9276, 10, -4 }, { -5724, 10, -4 }, { -21924, 10, -4 }, { 24276, 10, -4 }, { 8076, 10, -4 }, { -36924, 10, -4 }, { -36924, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 6, 7, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 20 }, aid2 { 7, 9, 5, 6, 12, 14, 13, 17, 12, 15, 13, 18, 14, 17, 16, 19, 19, 20, 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 { 393, 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 8 }, { 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 2 }, { 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 '000003718073A000440000000000000000000000000162C000003060 0000000000005801FE00001C0214400000080A81162030C0B2D00000A101246242008200042117 0028982030769A0860E2C1D2D1D42408609080C8C807100000000000C00006000030000180000C 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 "N4-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxadiaz ole-4,7-diamine" }, { 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 "N4-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxadiaz ole-4,7-diamine" }, { 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 "4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,1,3-ben zoxadiazole-4,7-diamine" }, { 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 "4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxadia zole-4,7-diamine" }, { 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 "N4-(5-chloranyl-2,1,3-benzothiadiazol-4-yl)-2,1,3-benzoxad iazole-4,7-diamine" }, { 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 "(7-aminobenzofurazan-4-yl)-(5-chloropiazthiol-4-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/C12H7ClN6OS/c13-5-1-3-8-12(19-21-18-8)9(5)15-7-4- 2-6(14)10-11(7)17-20-16-10/h1-4,15H,14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HWCCNRHGIGYPAU-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 { 25, 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 "318.0090577" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H7ClN6OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.74" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=NSN=C2C(=C1Cl)NC3=CC=C(C4=NON=C34)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=NSN=C2C(=C1Cl)NC3=CC=C(C4=NON=C34)N" }, { 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 { 131, 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 "318.0090577" } }, 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 } } }