PC-Compounds ::= { { id { id cid 952237 }, 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 }, element { s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22 }, aid2 { 11, 15, 19, 21, 18, 8, 8, 9, 15, 15, 18, 31, 21, 10, 11, 13, 16, 14, 13, 14, 17, 23, 24, 25, 26, 27, 28, 29, 30, 19, 20, 22, 32, 22, 33 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 55443, 10, -4 }, { 92157, 10, -4 }, { 71279, 10, -4 }, { 118893, 10, -4 }, { 108712, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 109758, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 92157, 10, -4 }, { 101667, 10, -4 }, { 101667, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 74379, 10, -4 }, { 90241, 10, -4 }, { 106683, 10, -4 } }, y { { -9387, 10, -4 }, { -191, 10, -3 }, { -1866, 10, -3 }, { -319, 10, -3 }, { 10823, 10, -4 }, { 6708, 10, -4 }, { -134, 10, -3 }, { 878, 10, -4 }, { 366, 10, -3 }, { 866, 10, -3 }, { -634, 10, -3 }, { -634, 10, -3 }, { 366, 10, -3 }, { -1134, 10, -3 }, { -134, 10, -3 }, { 1866, 10, -3 }, { -1134, 10, -3 }, { -1, 10, 0 }, { -1, 10, 0 }, { -1809, 10, -3 }, { -5, 10, -1 }, { -15, 10, -1 }, { 676, 10, -3 }, { -1754, 10, -3 }, { 1866, 10, -3 }, { 2486, 10, -3 }, { 1866, 10, -3 }, { -597, 10, -3 }, { -1444, 10, -3 }, { -16709, 10, -4 }, { 403, 10, -3 }, { -23987, 10, -4 }, { -18644, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 6, 6, 9, 9, 10, 11, 12, 12, 19, 20, 21 }, aid2 { 11, 15, 19, 21, 9, 15, 10, 11, 13, 14, 13, 14, 20, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 458, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07338004000000000000000000000000001624000003000 0000000000005801FC00001E04140000000C0C81DE0033D5B2D85448AD03A572770283F8A96D2A 3969983DE66CDA8E26B2E4BDBF8F3928ECC11358E9A7BC97420E08000280000201001000050000 040200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-furan-2-car boxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-2-furancarb oxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran -2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carb oxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-furan-2-car boxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H11N3O4S/c1-7-5-8(2)12-10(6-7)22-14(15-12)16-1 3(18)9-3-4-11(21-9)17(19)20/h3-6H,1-2H3,(H,15,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HDGDSXNJKJMZOA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.04702701" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H11N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 129, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.04702701" } }, count { heavy-atom 22, 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 3 } } }