PC-Compounds ::= { { id { id cid 16428168 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { s, s, o, o, o, o, o, o, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 16, 16, 13, 14, 21, 27, 22, 41, 28, 42, 28, 11, 13, 16, 14, 17, 33, 12, 29, 30, 14, 31, 32, 15, 18, 19, 20, 21, 34, 22, 35, 24, 36, 25, 23, 24, 28, 37, 26, 38, 27, 39, 40 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 1, lbottom 13, right 18, rtop 34, rbottom 21, parity opposite, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 5501, 10, -3 }, { 4241, 10, -3 }, { 77611, 10, -4 }, { 6001, 10, -3 }, { 85833, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 681, 10, -2 }, { 5135, 10, -3 }, { 6501, 10, -3 }, { 5192, 10, -3 }, { 4269, 10, -3 }, { 70888, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 80833, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 87525, 10, -4 }, { 9666, 10, -3 }, { 95615, 10, -4 }, { 4269, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 3732, 10, -3 }, { 68366, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 86236, 10, -4 }, { 10203, 10, -3 }, { 100222, 10, -4 }, { 2, 10, 0 }, { 5135, 10, -3 } }, y { { -41056, 10, -4 }, { -28455, 10, -4 }, { -28455, 10, -4 }, { 4332, 10, -4 }, { -39441, 10, -4 }, { 34332, 10, -4 }, { 49332, 10, -4 }, { 49332, 10, -4 }, { -25668, 10, -4 }, { 4332, 10, -4 }, { -15668, 10, -4 }, { -10668, 10, -4 }, { -31546, 10, -4 }, { -668, 10, -4 }, { -41056, 10, -4 }, { -31546, 10, -4 }, { 14332, 10, -4 }, { -49146, 10, -4 }, { 19332, 10, -4 }, { 19332, 10, -4 }, { -48101, 10, -4 }, { 29332, 10, -4 }, { 34332, 10, -4 }, { 29332, 10, -4 }, { -55532, 10, -4 }, { -51465, 10, -4 }, { -4152, 10, -3 }, { 44332, 10, -4 }, { -16744, 10, -4 }, { -9842, 10, -4 }, { -9591, 10, -4 }, { -16494, 10, -4 }, { 1232, 10, -4 }, { -5481, 10, -3 }, { 16232, 10, -4 }, { 16232, 10, -4 }, { 32432, 10, -4 }, { -61597, 10, -4 }, { -54565, 10, -4 }, { -37371, 10, -4 }, { 31232, 10, -4 }, { 55532, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 17, 17, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 21, 27, 19, 20, 22, 24, 25, 23, 24, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 698, 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 3 }, { 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 6 }, { 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 '00000371C07B38006000000000000000000000000001624000003000 0000000000000001C000001E04100800000C0CE1D80630CE83C006488C02ADD2D8008208006522 180888010E6CC80C273EC6F59B867968E7F619C8F98798D9239E08000002000800001000000400 100000000000000000'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 "4-[3-[(5E)-5-(2-furylmethylene)-4-oxo-2-thioxo-thiazolidin -3-yl]propanoylamino]-2-hydroxy-benzoic acid" }, { 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 "4-[[3-[(5E)-5-(2-furanylmethylidene)-4-oxo-2-sulfanylidene -3-thiazolidinyl]-1-oxopropyl]amino]-2-hydroxybenzoic acid" }, { 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-[3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfan ylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid" }, { 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-[3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene -1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid" }, { 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 "4-[3-[(5E)-5-(furan-2-ylmethylidene)-4-oxidanylidene-2-sul fanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-oxidanyl-benzoic acid" }, { 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 "4-[3-[(5E)-5-(2-furfurylidene)-4-keto-2-thioxo-thiazolidin -3-yl]propanoylamino]-2-hydroxy-benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14N2O6S2/c21-13-8-10(3-4-12(13)17(24)25)19-15 (22)5-6-20-16(23)14(28-18(20)27)9-11-2-1-7-26-11/h1-4,7-9,21H,5-6H2,(H,19,22)( H,24,25)/b14-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XMCMXKHHENQFKE-NTEUORMPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "418.02932852" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=C(C=C3)C(=O)O )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)/C=C/2\C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=C(C=C3)C(= O)O)O" }, { 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 { 178, 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 "418.02932852" } }, count { heavy-atom 28, 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 } } }