PC-Compounds ::= { { id { id cid 41879612 }, 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 }, element { s, o, o, o, n, n, n, n, 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, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 15, 12, 20, 13, 21, 11, 10, 11, 24, 10, 12, 10, 13, 15, 19, 11, 22, 23, 14, 14, 25, 16, 17, 26, 18, 27, 19, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 89282, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 63301, 10, -4 }, { 31951, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -5, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -162, 10, -2 }, { 81, 10, -2 }, { 12, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -312, 10, -2 }, { 30369, 10, -4 }, { 281, 10, -2 }, { 19631, 10, -4 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 12, 13, 15, 16, 17, 18 }, aid2 { 10, 12, 10, 13, 15, 19, 14, 14, 16, 17, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 323, 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 7 }, { 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 1 }, { 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 '00000371C073B0004000000000000000000000000000000000002C58 0000000000000001E000001E04100000000800C5D206BF9596C81408A8003177740082D829712A B009D8383E6C988C2DE2E4F9D98424286B910EE8E8261000000000000000000000000000000000 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 "N-(4,6-dimethoxypyrimidin-2-yl)-2-(2-pyridylsulfanyl)aceta mide" }, { 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 "N-(4,6-dimethoxy-2-pyrimidinyl)-2-(2-pyridinylthio)acetami de" }, { 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 "N-(4,6-dimethoxypyrimidin-2-yl)-2-pyridin-2-ylsulfa nylacetamide" }, { 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 "N-(4,6-dimethoxypyrimidin-2-yl)-2-pyridin-2-ylsulfanylacet amide" }, { 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 "N-(4,6-dimethoxypyrimidin-2-yl)-2-pyridin-2-ylsulfanyl-eth anamide" }, { 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 "N-(4,6-dimethoxypyrimidin-2-yl)-2-(2-pyridylthio)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H14N4O3S/c1-19-10-7-11(20-2)17-13(16-10)15-9(1 8)8-21-12-5-3-4-6-14-12/h3-7H,8H2,1-2H3,(H,15,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AWYQQTLMNZLDMJ-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 { 18, 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 "306.07866149" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H14N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=NC(=N1)NC(=O)CSC2=CC=CC=N2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=NC(=N1)NC(=O)CSC2=CC=CC=N2)OC" }, { 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 { 112, 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 "306.07866149" } }, count { heavy-atom 21, 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 } } }