PC-Compounds ::= { { id { id cid 53377433 }, 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, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 17, 17, 17, 17, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 16, 21, 24, 18, 20, 9, 18, 29, 10, 16, 16, 20, 33, 10, 11, 12, 13, 14, 15, 13, 25, 14, 26, 27, 28, 30, 18, 19, 31, 32, 34, 35, 36, 21, 22, 23, 37, 24, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 50778, 10, -4 }, { 3618, 10, -3 }, { 63099, 10, -4 }, { 48913, 10, -4 }, { 45778, 10, -4 }, { 37688, 10, -4 }, { 34901, 10, -4 }, { 45778, 10, -4 }, { 45778, 10, -4 }, { 45778, 10, -4 }, { 37118, 10, -4 }, { 54439, 10, -4 }, { 37118, 10, -4 }, { 54439, 10, -4 }, { 53869, 10, -4 }, { 40778, 10, -4 }, { 54439, 10, -4 }, { 54439, 10, -4 }, { 63099, 10, -4 }, { 38968, 10, -4 }, { 3309, 10, -3 }, { 2309, 10, -3 }, { 2, 10, 0 }, { 2809, 10, -3 }, { 31749, 10, -4 }, { 59808, 10, -4 }, { 31749, 10, -4 }, { 59808, 10, -4 }, { 40409, 10, -4 }, { 59765, 10, -4 }, { 48333, 10, -4 }, { 52318, 10, -4 }, { 28735, 10, -4 }, { 59999, 10, -4 }, { 68468, 10, -4 }, { 66199, 10, -4 }, { 19446, 10, -4 }, { 14103, 10, -4 }, { 2809, 10, -3 } }, y { { 17342, 10, -4 }, { 52168, 10, -4 }, { -38046, 10, -4 }, { 35613, 10, -4 }, { -38046, 10, -4 }, { 7832, 10, -4 }, { 25432, 10, -4 }, { -8046, 10, -4 }, { -28046, 10, -4 }, { 1954, 10, -4 }, { -13046, 10, -4 }, { -13046, 10, -4 }, { -23046, 10, -4 }, { -23046, 10, -4 }, { 7832, 10, -4 }, { 17342, 10, -4 }, { -53046, 10, -4 }, { -43046, 10, -4 }, { -58046, 10, -4 }, { 34568, 10, -4 }, { 42658, 10, -4 }, { 42658, 10, -4 }, { 52168, 10, -4 }, { 58046, 10, -4 }, { -9946, 10, -4 }, { -9946, 10, -4 }, { -26146, 10, -4 }, { -26146, 10, -4 }, { -41146, 10, -4 }, { 5916, 10, -4 }, { -5197, 10, -3 }, { -58872, 10, -4 }, { 24784, 10, -4 }, { -63416, 10, -4 }, { -61146, 10, -4 }, { -52677, 10, -4 }, { 37642, 10, -4 }, { 54084, 10, -4 }, { 64246, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 6, 6, 8, 8, 9, 9, 10, 11, 12, 21, 22, 23 }, aid2 { 15, 16, 21, 24, 10, 16, 11, 12, 13, 14, 15, 13, 14, 22, 23, 24 } } } } } }, 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 { 454, 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 5 }, { 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 2 }, { 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 5 }, { 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 '00000371C07B30004000000000000000000000000001624000003000 0000000000000001F000001E04100000000C0CA5DE02B3D592C81448AC03AD72F40282F8A9652A 39098835F66CD88E26B2E4BDBF873928ECD513D8E9A79897820E08000000000000001000000000 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-[4-[4-(propanoylamino)phenyl]thiazol-2-yl]furan-2-carbox amide" }, { 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-[4-[4-(1-oxopropylamino)phenyl]-2-thiazolyl]-2-furancarb oxamide" }, { 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-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]fu ran-2-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 "N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]furan-2-c arboxamide" }, { 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 "N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]furan-2-c arboxamide" }, { 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 "N-[4-(4-propionamidophenyl)thiazol-2-yl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H15N3O3S/c1-2-15(21)18-12-7-5-11(6-8-12)13-10- 24-17(19-13)20-16(22)14-4-3-9-23-14/h3-10H,2H2,1H3,(H,18,21)(H,19,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LEKRHHKAELJNRK-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 { 28, 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 "341.08341252" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "341.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CO3" }, { 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 { 113, 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 "341.08341252" } }, count { heavy-atom 24, 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 } } }