PC-Compounds ::= { { id { id cid 54706886 }, 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 }, element { s, o, o, n, n, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 17, 17, 17, 18, 19, 20 }, aid2 { 15, 16, 18, 34, 19, 13, 15, 14, 19, 32, 7, 8, 12, 9, 21, 22, 10, 13, 11, 23, 24, 11, 25, 26, 27, 28, 14, 15, 17, 16, 18, 29, 30, 31, 20, 20, 33 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 62691, 10, -4 }, { 72962, 10, -4 }, { 4079, 10, -3 }, { 55321, 10, -4 }, { 42545, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 48752, 10, -4 }, { 55321, 10, -4 }, { 5864, 10, -3 }, { 4666, 10, -3 }, { 63005, 10, -4 }, { 46692, 10, -4 }, { 5699, 10, -3 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 33107, 10, -4 }, { 25124, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 5286, 10, -3 }, { 4666, 10, -3 }, { 4046, 10, -3 }, { 36386, 10, -4 }, { 59539, 10, -4 }, { 75554, 10, -4 } }, y { { 1112, 10, -4 }, { -18277, 10, -4 }, { -32783, 10, -4 }, { 17783, 10, -4 }, { -15223, 10, -4 }, { 7783, 10, -4 }, { 2437, 10, -4 }, { 17783, 10, -4 }, { 7575, 10, -4 }, { 2313, 10, -3 }, { 17991, 10, -4 }, { 2783, 10, -4 }, { 22783, 10, -4 }, { -6935, 10, -4 }, { 7783, 10, -4 }, { -7966, 10, -4 }, { 32783, 10, -4 }, { -17355, 10, -4 }, { -24711, 10, -4 }, { -25784, 10, -4 }, { -2354, 10, -4 }, { -2261, 10, -4 }, { 8636, 10, -4 }, { 1738, 10, -4 }, { 27828, 10, -4 }, { 2792, 10, -3 }, { 23828, 10, -4 }, { 1693, 10, -3 }, { 32783, 10, -4 }, { 38983, 10, -4 }, { 32783, 10, -4 }, { -14509, 10, -4 }, { -31436, 10, -4 }, { -23909, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 6, 8, 12, 12, 14, 16, 18, 19 }, aid2 { 15, 16, 13, 15, 14, 19, 8, 12, 13, 14, 15, 16, 18, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 467, 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 4 }, { 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 2 }, { 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 0 }, { 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 '00000371C07330004000000000000000000000000001200000003C40 80000000000058B1F800001E04100800000C0C81DE0002C1D2C81208AC032572540083D0A06128 38009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000 200000000000000000'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 "13-hydroxy-8-methyl-11-thia-9,16-diazatetracyclo[8.7.0.02, 7.012,17]heptadeca-1,7,9,12(17),13-pentaen-15-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 "13-hydroxy-8-methyl-11-thia-9,16-diazatetracyclo[8.7.0.02, 7.012,17]heptadeca-1,7,9,12(17),13-pentaen-15-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 "13-hydroxy-8-methyl-11-thia-9,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13-pentaen-15-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 "13-hydroxy-8-methyl-11-thia-9,16-diazatetracyclo[8.7.0.02, 7.012,17]heptadeca-1,7,9,12(17),13-pentaen-15-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 "8-methyl-13-oxidanyl-11-thia-9,16-diazatetracyclo[8.7.0.02 ,7.012,17]heptadeca-1,7,9,12(17),13-pentaen-15-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 "13-hydroxy-8-methyl-11-thia-9,16-diazatetracyclo[8.7.0.02, 7.012,17]heptadeca-1,7,9,12(17),13-pentaen-15-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/C15H14N2O2S/c1-7-8-4-2-3-5-9(8)12-13-14(20-15(12) 16-7)10(18)6-11(19)17-13/h6H,2-5H2,1H3,(H2,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KCBOHORGGGDJLT-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 { 28, 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 "286.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2CCCCC2=C3C4=C(C(=CC(=O)N4)O)SC3=N1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2CCCCC2=C3C4=C(C(=CC(=O)N4)O)SC3=N1" }, { 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 { 905, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.07759887" } }, count { heavy-atom 20, 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 } } }