PC-Compounds ::= { { id { id cid 51379810 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 15, 21, 9, 14, 7, 9, 11, 11, 14, 12, 13, 9, 10, 14, 15, 22, 16, 23, 17, 24, 19, 18, 25, 18, 26, 27, 20, 28, 21, 29, 30 }, order { double, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 14, right 10, rtop 22, rbottom 15, 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 }, conformers { { x { { 62731, 10, -4 }, { 3618, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 22721, 10, -4 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 31381, 10, -4 }, { 5944, 10, -3 }, { 45411, 10, -4 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 36734, 10, -4 } }, y { { -7694, 10, -4 }, { 28184, 10, -4 }, { -7694, 10, -4 }, { 22306, 10, -4 }, { -7694, 10, -4 }, { 7306, 10, -4 }, { -17694, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { 12306, 10, -4 }, { -2694, 10, -4 }, { -22694, 10, -4 }, { -22694, 10, -4 }, { 12306, 10, -4 }, { 22306, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { -37694, 10, -4 }, { 28184, 10, -4 }, { 37694, 10, -4 }, { 37694, 10, -4 }, { 9206, 10, -4 }, { -19594, 10, -4 }, { -19594, 10, -4 }, { -35794, 10, -4 }, { -35794, 10, -4 }, { -43894, 10, -4 }, { 26268, 10, -4 }, { 4271, 10, -3 }, { 4271, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 12, 13, 15, 16, 17, 19, 20 }, aid2 { 15, 21, 12, 13, 16, 17, 19, 18, 18, 20, 21 } } } } } }, charge -1, 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 { 509, 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 4 }, { 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 0 }, { 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 '00000371C07330004000000000000000000000000001200000003040 0000000000000001C000001E04000000000C0CA1900231C483000440AC02AD72D4008208002522 08088801266CD88C2636C4B59B863928E6E513C8E9A79800000000000000000000000000000000 000000000000000000'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 "(5E)-5-(2-furylmethylene)-6-oxo-1-phenyl-2-thioxo-pyrimidi n-4-olate" }, { 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 "(5E)-5-(2-furanylmethylidene)-6-oxo-1-phenyl-2-sulfanylide ne-4-pyrimidinolate" }, { 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 "(5E)-5-(furan-2-ylmethylidene)-6-oxo-1-phenyl-2-sul fanylidenepyrimidin-4-olate" }, { 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 "(5E)-5-(furan-2-ylmethylidene)-6-oxo-1-phenyl-2-sulfanylid enepyrimidin-4-olate" }, { 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 "(5E)-5-(furan-2-ylmethylidene)-6-oxidanylidene-1-phenyl-2- sulfanylidene-pyrimidin-4-olate" }, { 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 "(5E)-5-(2-furfurylidene)-6-keto-1-phenyl-2-thioxo-pyrimidi n-4-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H10N2O3S/c18-13-12(9-11-7-4-8-20-11)14(19)17(1 5(21)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,21)/p-1/b12-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FRHKAWLBQUZJAR-FMIVXFBMSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "297.03338833" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H9N2O3S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=NC2=S)[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=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CO3)/C(=NC2=S)[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 { 101, 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 "297.03338833" } }, count { heavy-atom 21, 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 } } }