PC-Compounds ::= { { id { id cid 46248175 }, 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 }, element { cl, s, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 14, 16, 16, 18, 18, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 23, 8, 15, 19, 26, 12, 14, 17, 11, 15, 19, 15, 17, 19, 11, 33, 11, 13, 17, 13, 18, 27, 16, 20, 21, 22, 20, 28, 29, 23, 30, 24, 31, 25, 25, 32, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 17, right 13, rtop 27, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 102955, 10, -4 }, { 106062, 10, -4 }, { 57807, 10, -4 }, { 67512, 10, -4 }, { 93493, 10, -4 }, { 84833, 10, -4 }, { 108791, 10, -4 }, { 84833, 10, -4 }, { 76172, 10, -4 }, { 84833, 10, -4 }, { 58852, 10, -4 }, { 67512, 10, -4 }, { 48025, 10, -4 }, { 93493, 10, -4 }, { 43958, 10, -4 }, { 76172, 10, -4 }, { 49716, 10, -4 }, { 102955, 10, -4 }, { 43025, 10, -4 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 35823, 10, -4 }, { 115847, 10, -4 }, { 67512, 10, -4 }, { 48427, 10, -4 }, { 36859, 10, -4 }, { 30368, 10, -4 }, { 56002, 10, -4 }, { 49413, 10, -4 }, { 90202, 10, -4 }, { 33301, 10, -4 }, { 117125, 10, -4 }, { 121914, 10, -4 }, { 114568, 10, -4 } }, y { { -2172, 10, -3 }, { -2382, 10, -4 }, { 23218, 10, -4 }, { 72, 10, -3 }, { -4335, 10, -4 }, { 10665, 10, -4 }, { -4335, 10, -4 }, { 5665, 10, -4 }, { 25665, 10, -4 }, { 10665, 10, -4 }, { 15665, 10, -4 }, { 10665, 10, -4 }, { 15665, 10, -4 }, { -1359, 10, -4 }, { 665, 10, -4 }, { -10494, 10, -4 }, { 665, 10, -4 }, { 14733, 10, -4 }, { 13713, 10, -4 }, { 7301, 10, -4 }, { -1154, 10, -3 }, { -18585, 10, -4 }, { -20675, 10, -4 }, { -2772, 10, -3 }, { -28765, 10, -4 }, { 2528, 10, -3 }, { 21865, 10, -4 }, { 20797, 10, -4 }, { 7949, 10, -4 }, { -6524, 10, -4 }, { -17936, 10, -4 }, { -32736, 10, -4 }, { 28765, 10, -4 }, { -34429, 10, -4 }, { 19213, 10, -4 }, { 26559, 10, -4 }, { 31347, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 12, 14, 16, 16, 18, 21, 22, 23, 24 }, aid2 { 12, 14, 18, 20, 21, 22, 20, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 724, 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 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 3 }, { 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 '00000371C07BB0006400000000000000000000000001220000003040 0000000000004001C000001E06104000000C06819820B30483400448A802A3723400821801E425 00098801260AD80C263A857F1A863920A4C01108A98788C8F08E00000020000000000000004000 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 "(6Z)-6-[[5-(3-chlorophenyl)-2-furyl]methylene]-5-imino-3-m ethylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-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 "(6Z)-6-[[5-(3-chlorophenyl)-2-furanyl]methylidene]-5-imino -3-(methylthio)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one" }, { 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 "(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]- 5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-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 "(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino -3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-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 "(6Z)-5-azanylidene-6-[[5-(3-chlorophenyl)furan-2-yl]methyl idene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-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 "(6Z)-6-[[5-(3-chlorophenyl)-2-furyl]methylene]-5-imino-3-( methylthio)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-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/C17H11ClN4O2S2/c1-25-17-21-26-16-20-15(23)12(14(1 9)22(16)17)8-11-5-6-13(24-11)9-3-2-4-10(18)7-9/h2-8,19H,1H3/b12-8-,19-14?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OAYBPTRKVPZPRP-GHZHVEGCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "402.0011956" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H11ClN4O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSC1=NSC2=NC(=O)C(=CC3=CC=C(O3)C4=CC(=CC=C4)Cl)C(=N)N21" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSC1=NSC2=NC(=O)/C(=C\C3=CC=C(O3)C4=CC(=CC=C4)Cl)/C(=N)N21" }, { 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 { 133, 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 "402.0011956" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }