PC-Compounds ::= { { id { id cid 54732224 }, 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 }, element { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18 }, aid2 { 10, 11, 16, 30, 17, 9, 10, 8, 17, 28, 9, 14, 15, 19, 8, 10, 12, 11, 13, 16, 13, 20, 21, 22, 23, 24, 25, 26, 27, 18, 18, 29 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { 61767, 10, -4 }, { 82991, 10, -4 }, { 90484, 10, -4 }, { 43523, 10, -4 }, { 73617, 10, -4 }, { 2672, 10, -3 }, { 56767, 10, -4 }, { 66767, 10, -4 }, { 36493, 10, -4 }, { 53677, 10, -4 }, { 69857, 10, -4 }, { 49917, 10, -4 }, { 39712, 10, -4 }, { 2, 10, 0 }, { 23666, 10, -4 }, { 80011, 10, -4 }, { 83822, 10, -4 }, { 8704, 10, -3 }, { 30886, 10, -4 }, { 51901, 10, -4 }, { 35581, 10, -4 }, { 15408, 10, -4 }, { 15834, 10, -4 }, { 24592, 10, -4 }, { 2957, 10, -3 }, { 21773, 10, -4 }, { 17762, 10, -4 }, { 71633, 10, -4 }, { 931, 10, -2 }, { 8904, 10, -3 } }, y { { 1088, 10, -3 }, { 1687, 10, -3 }, { -17726, 10, -4 }, { 7325, 10, -4 }, { -12356, 10, -4 }, { 1755, 10, -4 }, { -4508, 10, -4 }, { -4508, 10, -4 }, { -362, 10, -4 }, { 5002, 10, -4 }, { 5002, 10, -4 }, { -12356, 10, -4 }, { -10268, 10, -4 }, { -5651, 10, -4 }, { 11277, 10, -4 }, { 7325, 10, -4 }, { -10268, 10, -4 }, { -362, 10, -4 }, { 6346, 10, -4 }, { -1823, 10, -3 }, { -14892, 10, -4 }, { -1484, 10, -4 }, { -10242, 10, -4 }, { -9817, 10, -4 }, { 1317, 10, -3 }, { 17181, 10, -4 }, { 9384, 10, -4 }, { -1823, 10, -3 }, { 95, 10, -3 }, { 1823, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 7, 7, 7, 8, 9, 11, 12, 16, 17 }, aid2 { 10, 11, 9, 10, 8, 17, 8, 10, 12, 11, 13, 16, 13, 18, 18 } } } } } }, 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 { 397, 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 1 }, { 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 '00000371C07330004000000000000000000000000001200000002C40 0000000000005801F800001E04100800000D0C81DE0032C1D2C81208AC032572540083D0A0612A 38089834306CD80826E2E0D1D184740C66D401E8D90790D0E20E00000000000000000000000000 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 "6-hydroxy-11-isopropyl-8-thia-3,10-diazatricyclo[7.4.0.02, 7]trideca-1(9),2(7),5,10,12-pentaen-4-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 "6-hydroxy-11-propan-2-yl-8-thia-3,10-diazatricyclo[7.4.0.0 2,7]trideca-1(9),2(7),5,10,12-pentaen-4-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 "6-hydroxy-11-propan-2-yl-8-thia-3,10-diazatricyclo[7.4.0.0 2,7]trideca-1(9),2(7),5,10,12-pentaen-4-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 "6-hydroxy-11-propan-2-yl-8-thia-3,10-diazatricyclo[7.4.0.0 2,7]trideca-1(9),2(7),5,10,12-pentaen-4-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 "6-oxidanyl-11-propan-2-yl-8-thia-3,10-diazatricyclo[7.4.0. 02,7]trideca-1(9),2(7),5,10,12-pentaen-4-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 "6-hydroxy-11-isopropyl-8-thia-3,10-diazatricyclo[7.4.0.02, 7]trideca-1(9),2(7),5,10,12-pentaen-4-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/C13H12N2O2S/c1-6(2)8-4-3-7-11-12(18-13(7)14-8)9(1 6)5-10(17)15-11/h3-6H,1-2H3,(H2,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GJXYBAPLBVJIGY-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 { 22, 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 "260.06194880" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H12N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=NC2=C(C=C1)C3=C(S2)C(=CC(=O)N3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=NC2=C(C=C1)C3=C(S2)C(=CC(=O)N3)O" }, { 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 "260.06194880" } }, count { heavy-atom 18, 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 } } }