PC-Compounds ::= { { id { id cid 9552043 }, 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, o, o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 13, 14, 19, 23, 24, 41, 25, 42, 24, 25, 12, 16, 26, 12, 18, 13, 18, 11, 12, 13, 14, 15, 17, 27, 28, 29, 19, 30, 31, 32, 33, 34, 20, 21, 35, 36, 37, 22, 38, 23, 39, 40, 25 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 40812, 10, -4 }, { 2212, 10, -3 }, { 44415, 10, -4 }, { 18434, 10, -4 }, { 35754, 10, -4 }, { 27094, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 40812, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 46648, 10, -4 }, { 43919, 10, -4 }, { 1403, 10, -3 }, { 56648, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5939, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 35754, 10, -4 }, { 27094, 10, -4 }, { 28059, 10, -4 }, { 49812, 10, -4 }, { 45845, 10, -4 }, { 38026, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 56648, 10, -4 }, { 62848, 10, -4 }, { 56648, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 43, 10, -4 }, { 5385, 10, -4 }, { 22674, 10, -4 }, { 49784, 10, -4 }, { 13064, 10, -4 } }, y { { 7322, 10, -4 }, { 56247, 10, -4 }, { 100755, 10, -4 }, { 105755, 10, -4 }, { 115755, 10, -4 }, { 90756, 10, -4 }, { 35369, 10, -4 }, { 20369, 10, -4 }, { 5369, 10, -4 }, { 20369, 10, -4 }, { 23417, 10, -4 }, { 25369, 10, -4 }, { 10369, 10, -4 }, { 15369, 10, -4 }, { 32922, 10, -4 }, { 40369, 10, -4 }, { 15369, 10, -4 }, { 10369, 10, -4 }, { 50369, 10, -4 }, { 5369, 10, -4 }, { 56247, 10, -4 }, { 65758, 10, -4 }, { 65758, 10, -4 }, { 105755, 10, -4 }, { 100755, 10, -4 }, { 38469, 10, -4 }, { 30996, 10, -4 }, { 38815, 10, -4 }, { 34848, 10, -4 }, { 41446, 10, -4 }, { 34543, 10, -4 }, { 9169, 10, -4 }, { 15369, 10, -4 }, { 21569, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 54331, 10, -4 }, { 70774, 10, -4 }, { 70774, 10, -4 }, { 103855, 10, -4 }, { 102655, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 8, 8, 9, 9, 10, 10, 10, 11, 19, 21, 22 }, aid2 { 13, 14, 19, 23, 12, 18, 13, 18, 11, 12, 13, 14, 21, 22, 23 } } } } } }, 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 { 389, 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 9 }, { 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 3 }, { 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 4 }, { 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 '00000371E07B38004000000000000000000000000001224000002C00 0000000000005801FE00001E04100800000C04E1DB0633BDD6C81648AC02AAF2EC0283D8A96528 B80998B1FE4CD88F2E32E4FDFB871D2CECC013F9E9A69811020E80000000000000000000000000 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 "N-(2-furylmethyl)-2,5,6-trimethyl-thieno[2,3-d]pyrimidin-4 -amine;oxalic acid" }, { 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-(2-furanylmethyl)-2,5,6-trimethyl-4-thieno[2,3-d]pyrimid inamine;oxalic acid" }, { 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-(furan-2-ylmethyl)-2,5,6-trimethylthieno[2,3-d]py rimidin-4-amine;oxalic acid" }, { 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-(furan-2-ylmethyl)-2,5,6-trimethylthieno[2,3-d]pyrimidin -4-amine;oxalic acid" }, { 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 "ethanedioic acid;N-(furan-2-ylmethyl)-2,5,6-trimethyl-thieno[2,3-d]pyrimidin-4-amine" }, { 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 "2-furfuryl-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)ami ne;oxalic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H15N3OS.C2H2O4/c1-8-9(2)19-14-12(8)13(16-10(3) 17-14)15-7-11-5-4-6-18-11;3-1(4)2(5)6/h4-6H,7H2,1-3H3,(H,15,16,17);(H,3,4)(H,5 ,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JFRTWLZZIICYSR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "363.08889182" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H17N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "363.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC2=NC(=NC(=C12)NCC3=CC=CO3)C)C.C(=O)(C(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC2=NC(=NC(=C12)NCC3=CC=CO3)C)C.C(=O)(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 "2021.10.14" }, value fval { 154, 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 "363.08889182" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }