PC-Compounds ::= { { id { id cid 17579079 }, 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, 43, 44, 45 }, 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, c, h, h, 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, 11, 12, 12, 13, 13, 13, 14, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 28, 28, 29 }, aid2 { 16, 17, 16, 14, 15, 22, 29, 25, 44, 27, 45, 27, 12, 14, 16, 15, 18, 36, 12, 13, 30, 31, 32, 33, 15, 34, 35, 17, 19, 20, 21, 22, 37, 23, 27, 24, 38, 26, 25, 39, 25, 40, 28, 41, 29, 42, 43 }, 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, 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 17, ltop 1, lbottom 14, right 19, rtop 37, rbottom 22, 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, 43, 44, 45 }, conformers { { x { { 93158, 10, -4 }, { 88546, 10, -4 }, { 70945, 10, -4 }, { 68671, 10, -4 }, { 76347, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 78376, 10, -4 }, { 6001, 10, -3 }, { 86466, 10, -4 }, { 88158, 10, -4 }, { 5135, 10, -3 }, { 92225, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 86347, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 89437, 10, -4 }, { 3403, 10, -3 }, { 81347, 10, -4 }, { 73257, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 45981, 10, -4 }, { 98391, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 95334, 10, -4 }, { 81347, 10, -4 }, { 6736, 10, -3 }, { 5672, 10, -3 }, { 2, 10, 0 } }, y { { 20095, 10, -4 }, { 2882, 10, -4 }, { 33367, 10, -4 }, { -18269, 10, -4 }, { 45981, 10, -4 }, { -58269, 10, -4 }, { -33269, 10, -4 }, { -18269, 10, -4 }, { 16731, 10, -4 }, { -18269, 10, -4 }, { 1731, 10, -4 }, { 11731, 10, -4 }, { -3269, 10, -4 }, { 26676, 10, -4 }, { -13269, 10, -4 }, { 12663, 10, -4 }, { 28755, 10, -4 }, { -28269, 10, -4 }, { 37891, 10, -4 }, { -33269, 10, -4 }, { -33269, 10, -4 }, { 45981, 10, -4 }, { -43269, 10, -4 }, { -43269, 10, -4 }, { -48269, 10, -4 }, { 55491, 10, -4 }, { -28269, 10, -4 }, { 61369, 10, -4 }, { 55491, 10, -4 }, { -4095, 10, -4 }, { 2807, 10, -4 }, { 17557, 10, -4 }, { 10654, 10, -4 }, { 2557, 10, -4 }, { -4346, 10, -4 }, { -15169, 10, -4 }, { 38539, 10, -4 }, { -30169, 10, -4 }, { -46369, 10, -4 }, { -46369, 10, -4 }, { 57407, 10, -4 }, { 67569, 10, -4 }, { 57407, 10, -4 }, { -61369, 10, -4 }, { -30169, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 18, 18, 20, 21, 22, 23, 24, 26, 28 }, aid2 { 22, 29, 20, 21, 23, 24, 26, 25, 25, 28, 29 } } } } } }, 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 { 713, 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 7 }, { 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 '00000371E07B38006000000000000000000000000001624000003000 0000000000000001C000001E04100800000C0CE1D80630CE83C006488C02ADD2D8008208006522 180888010E6CC80C263AC6B59B8679A8E6D611C8F9C7FEC8308E00400100000200000080020000 040000000000000000'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 "2-[4-[(5E)-5-(2-furylmethylene)-4-oxo-2-thioxo-thiazolidin -3-yl]butanoylamino]-5-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 "2-[[4-[(5E)-5-(2-furanylmethylidene)-4-oxo-2-sulfanylidene -3-thiazolidinyl]-1-oxobutyl]amino]-5-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 "2-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfan ylidene-1,3-thiazolidin-3-yl]butanoylamino]-5-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 "2-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene -1,3-thiazolidin-3-yl]butanoylamino]-5-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 "2-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxidanylidene-2-sul fanylidene-1,3-thiazolidin-3-yl]butanoylamino]-5-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 "2-[4-[(5E)-5-(2-furfurylidene)-4-keto-2-thioxo-thiazolidin -3-yl]butanoylamino]-5-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/C19H16N2O6S2/c22-11-5-6-14(13(9-11)18(25)26)20-16 (23)4-1-7-21-17(24)15(29-19(21)28)10-12-3-2-8-27-12/h2-3,5-6,8-10,22H,1,4,7H2, (H,20,23)(H,25,26)/b15-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SJAODNWOLMTPGC-XNTDXEJSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.04497858" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.5" }, { 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)CCCC(=O)NC3=C(C=C(C=C3)O)C(= 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)CCCC(=O)NC3=C(C=C(C=C3)O) C(=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 "432.04497858" } }, count { heavy-atom 29, 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 } } }