PC-Compounds ::= { { id { id cid 18572131 }, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, element { s, o, o, o, o, n, n, n, n, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 12, 15, 13, 20, 21, 30, 12, 13, 18, 14, 21, 40, 12, 19, 20, 24, 43, 16, 30, 45, 13, 19, 20, 17, 22, 21, 33, 34, 17, 23, 35, 36, 37, 38, 39, 25, 41, 25, 42, 26, 27, 44, 28, 46, 29, 47, 31, 48, 31, 49, 32, 50, 51, 52, 53 }, order { single, single, double, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 109893, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 137953, 10, -4 }, { 5135, 10, -3 }, { 137953, 10, -4 }, { 118554, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 126383, 10, -4 }, { 132583, 10, -4 }, { 138783, 10, -4 } }, y { { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { -3, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { -2, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { 3, 10, 0 }, { -5, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { -35, 10, -1 }, { 4, 10, 0 }, { -45, 10, -1 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -181, 10, -2 }, { -15, 10, -1 }, { -212, 10, -2 }, { -15, 10, -1 }, { 212, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { -181, 10, -2 }, { 281, 10, -2 }, { -19, 10, -2 }, { -331, 10, -2 }, { 431, 10, -2 }, { 188, 10, -2 }, { 512, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 11, 11, 14, 14, 16, 16, 22, 23, 24, 24, 26, 27, 28, 29 }, aid2 { 12, 13, 12, 19, 13, 19, 17, 22, 17, 23, 25, 25, 26, 27, 28, 29, 31, 31 } } } } } }, 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 { 806, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07BB8004000000000000000000000000000000000003060 80000000000000014000001E04100000000C08C5D004B3C083C00008A802255674008210016102 100988010864C808202AC8D9D1842008609600C8C8C71000000000000000040000000000000008 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 "2-[2-(3-acetamidoanilino)-2-oxo-ethyl]sulfanyl-1-methyl-6- oxo-N-phenyl-pyrimidine-5-carboxamide" }, { 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 "2-[[2-(3-acetamidoanilino)-2-oxoethyl]thio]-1-methyl-6-oxo -N-phenyl-5-pyrimidinecarboxamide" }, { 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 "2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-o xo-N-phenylpyrimidine-5-carboxamide" }, { 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 "2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-o xo-N-phenylpyrimidine-5-carboxamide" }, { 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 "2-[2-[(3-acetamidophenyl)amino]-2-oxidanylidene-ethyl]sulf anyl-1-methyl-6-oxidanylidene-N-phenyl-pyrimidine-5-carboxamide" }, { 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-[[2-(3-acetamidoanilino)-2-keto-ethyl]thio]-6-keto-1-met hyl-N-phenyl-pyrimidine-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21N5O4S/c1-14(28)24-16-9-6-10-17(11-16)25-19( 29)13-32-22-23-12-18(21(31)27(22)2)20(30)26-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3, (H,24,28)(H,25,29)(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YHRROJMJFCFGAZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.13142534" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21N5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "451.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC(=CC=C1)NC(=O)CSC2=NC=C(C(=O)N2C)C(=O)NC3=CC=C C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC(=CC=C1)NC(=O)CSC2=NC=C(C(=O)N2C)C(=O)NC3=CC=C C=C3" }, { 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 { 145, 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 "451.13142534" } }, count { heavy-atom 32, 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 } } }