PC-Compounds ::= { { id { id cid 2231322 }, 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 }, element { s, s, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 13, 11, 17, 15, 16, 10, 19, 10, 11, 20, 9, 11, 9, 10, 12, 13, 26, 22, 16, 18, 21, 18, 19, 23, 19, 27, 28, 29, 30, 31, 32, 24, 33, 34, 35, 36, 25, 37, 25, 38, 39 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 74103, 10, -4 }, { 3866, 10, -3 }, { 38047, 10, -4 }, { 55981, 10, -4 }, { 2134, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 74103, 10, -4 }, { 79939, 10, -4 }, { 25, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { 3866, 10, -3 }, { 21953, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 89939, 10, -4 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 76029, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 1606, 10, -3 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 138, 10, -2 }, { 89939, 10, -4 }, { 96139, 10, -4 }, { 89939, 10, -4 }, { 462, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 } }, y { { 15762, 10, -4 }, { 13809, 10, -4 }, { -17027, 10, -4 }, { 43809, 10, -4 }, { 3809, 10, -4 }, { 28809, 10, -4 }, { 13809, 10, -4 }, { 28809, 10, -4 }, { 18809, 10, -4 }, { 33809, 10, -4 }, { 18809, 10, -4 }, { 31857, 10, -4 }, { 23809, 10, -4 }, { -26489, 10, -4 }, { -11191, 10, -4 }, { -26489, 10, -4 }, { 3809, 10, -4 }, { -17027, 10, -4 }, { -1191, 10, -4 }, { 33809, 10, -4 }, { -35149, 10, -4 }, { 23809, 10, -4 }, { -35149, 10, -4 }, { -43809, 10, -4 }, { -43809, 10, -4 }, { 3775, 10, -3 }, { -2017, 10, -4 }, { 4886, 10, -4 }, { -15101, 10, -4 }, { 39179, 10, -4 }, { 36909, 10, -4 }, { 2844, 10, -3 }, { -35149, 10, -4 }, { 17609, 10, -4 }, { 23809, 10, -4 }, { 30009, 10, -4 }, { -35149, 10, -4 }, { -49179, 10, -4 }, { -49179, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 6, 6, 7, 7, 8, 8, 8, 12, 14, 14, 14, 15, 16, 21, 23, 24 }, aid2 { 9, 13, 15, 16, 10, 11, 9, 11, 9, 10, 12, 13, 16, 18, 21, 18, 23, 24, 25, 25 } } } } } }, 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 { 597, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371C07B30006000000000000000000000000001224000003040 0000000000004801FC00001E04000000000C0485D804B387C3000448AC02A15274028318816428 104988194E4CC80C263AA4FD9F8639A8E4C21128E9C798CEA0EE00000000000800000000000000 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 "2-[2-(benzofuran-2-yl)-2-oxo-ethyl]sulfanyl-3,6-dimethyl-t hieno[2,3-d]pyrimidin-4-one" }, { 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-[[2-(2-benzofuranyl)-2-oxoethyl]thio]-3,6-dimethyl-4-thi eno[2,3-d]pyrimidinone" }, { 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-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylt hieno[2,3-d]pyrimidin-4-one" }, { 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-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylt hieno[2,3-d]pyrimidin-4-one" }, { 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-[2-(1-benzofuran-2-yl)-2-oxidanylidene-ethyl]sulfanyl-3, 6-dimethyl-thieno[2,3-d]pyrimidin-4-one" }, { 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-[[2-(benzofuran-2-yl)-2-keto-ethyl]thio]-3,6-dimethyl-th ieno[2,3-d]pyrimidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14N2O3S2/c1-10-7-12-16(25-10)19-18(20(2)17(12 )22)24-9-13(21)15-8-11-5-3-4-6-14(11)23-15/h3-8H,9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WZQXODBLOYTWEH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "370.04458466" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(S1)N=C(N(C2=O)C)SCC(=O)C3=CC4=CC=CC=C4O3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(S1)N=C(N(C2=O)C)SCC(=O)C3=CC4=CC=CC=C4O3" }, { 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 { 116, 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 "370.04458466" } }, 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 1, tautomers -1 } } }