PC-Compounds ::= { { id { id cid 5828196 }, 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, s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 4, 5, 8, 12, 21, 23, 11, 17, 22, 23, 31, 32, 22, 23, 33, 11, 13, 14, 18, 15, 16, 15, 24, 16, 25, 26, 27, 19, 20, 19, 28, 29, 21, 30, 22 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 20, ltop 17, lbottom 30, right 21, rtop 2, rbottom 22, parity same, type planar } }, 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 { { 41756, 10, -4 }, { 44727, 10, -4 }, { 33666, 10, -4 }, { 51756, 10, -4 }, { 31756, 10, -4 }, { 2, 10, 0 }, { 54432, 10, -4 }, { 41756, 10, -4 }, { 36636, 10, -4 }, { 41756, 10, -4 }, { 41756, 10, -4 }, { 41756, 10, -4 }, { 33096, 10, -4 }, { 50416, 10, -4 }, { 33096, 10, -4 }, { 50416, 10, -4 }, { 36756, 10, -4 }, { 49846, 10, -4 }, { 46756, 10, -4 }, { 30878, 10, -4 }, { 34945, 10, -4 }, { 29945, 10, -4 }, { 45772, 10, -4 }, { 27726, 10, -4 }, { 55785, 10, -4 }, { 27726, 10, -4 }, { 55785, 10, -4 }, { 55742, 10, -4 }, { 504, 10, -2 }, { 24712, 10, -4 }, { 47125, 10, -4 }, { 36386, 10, -4 }, { 35348, 10, -4 } }, y { { 40835, 10, -4 }, { -33858, 10, -4 }, { -5043, 10, -4 }, { 40835, 10, -4 }, { 40835, 10, -4 }, { -41485, 10, -4 }, { -48803, 10, -4 }, { 50835, 10, -4 }, { -47871, 10, -4 }, { 10835, 10, -4 }, { 835, 10, -4 }, { 30835, 10, -4 }, { 15835, 10, -4 }, { 15835, 10, -4 }, { 25835, 10, -4 }, { 25835, 10, -4 }, { -14553, 10, -4 }, { -5043, 10, -4 }, { -14553, 10, -4 }, { -22644, 10, -4 }, { -31779, 10, -4 }, { -40439, 10, -4 }, { -43803, 10, -4 }, { 12735, 10, -4 }, { 12735, 10, -4 }, { 28935, 10, -4 }, { 28935, 10, -4 }, { -3127, 10, -4 }, { -19569, 10, -4 }, { -21995, 10, -4 }, { 53935, 10, -4 }, { 53935, 10, -4 }, { -53935, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 10, 11, 12, 12, 13, 14, 17, 18 }, aid2 { 11, 17, 13, 14, 18, 15, 16, 15, 16, 19, 19 } } } } } }, 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 { 632, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 '00000371C07338006000000000000000000000000001624000003000 0000000000000001C000001E04104000000C0481D800300582C0044A8802A1521070C208106420 100888190608C80C263284351A823920A4C43108A98788C8F08E10000000000000002000000000 000000000000000000'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 "4-[5-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]-2-furyl] benzenesulfonamide" }, { 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 "4-[5-[(Z)-(2,4-dioxo-5-thiazolidinylidene)methyl]-2-furany l]benzenesulfonamide" }, { 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 "4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)meth yl]furan-2-yl]benzenesulfonamide" }, { 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 "4-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]fura n-2-yl]benzenesulfonamide" }, { 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 "4-[5-[(Z)-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-yliden e]methyl]furan-2-yl]benzenesulfonamide" }, { 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 "4-[5-[(Z)-(2,4-diketothiazolidin-5-ylidene)methyl]-2-furyl ]benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3- 9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JNPRTUHVCHGFHJ-GHXNOFRVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 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 "350.00311377" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H10N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)NC(=O)S3)S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C2=CC=C(O2)/C=C\3/C(=O)NC(=O)S3)S(=O)(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 153, 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 "350.00311377" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }