PC-Compounds ::= { { id { id cid 54689174 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 11, 11, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 8, 10, 12, 27, 15, 7, 15, 18, 10, 13, 7, 9, 10, 8, 12, 11, 14, 13, 19, 16, 17, 20, 21, 22, 16, 23, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, 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 }, conformers { { x { { 55047, 10, -4 }, { 76271, 10, -4 }, { 83764, 10, -4 }, { 66897, 10, -4 }, { 36803, 10, -4 }, { 50047, 10, -4 }, { 60047, 10, -4 }, { 63137, 10, -4 }, { 43197, 10, -4 }, { 46957, 10, -4 }, { 32992, 10, -4 }, { 73291, 10, -4 }, { 29773, 10, -4 }, { 46397, 10, -4 }, { 77102, 10, -4 }, { 80321, 10, -4 }, { 2, 10, 0 }, { 64913, 10, -4 }, { 28861, 10, -4 }, { 40523, 10, -4 }, { 48381, 10, -4 }, { 52271, 10, -4 }, { 8638, 10, -3 }, { 21312, 10, -4 }, { 1394, 10, -3 }, { 18688, 10, -4 }, { 8232, 10, -3 } }, y { { 1268, 10, -3 }, { 18671, 10, -4 }, { -15926, 10, -4 }, { -10556, 10, -4 }, { 9125, 10, -4 }, { -2708, 10, -4 }, { -2708, 10, -4 }, { 6802, 10, -4 }, { -10556, 10, -4 }, { 6802, 10, -4 }, { -8468, 10, -4 }, { 9125, 10, -4 }, { 1438, 10, -4 }, { -2003, 10, -3 }, { -8468, 10, -4 }, { 1438, 10, -4 }, { 3555, 10, -4 }, { -1643, 10, -3 }, { -13092, 10, -4 }, { -22014, 10, -4 }, { -25904, 10, -4 }, { -18046, 10, -4 }, { 275, 10, -3 }, { 9614, 10, -4 }, { 4867, 10, -4 }, { -2505, 10, -4 }, { 2003, 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, 6, 6, 6, 7, 8, 9, 11, 12, 15 }, aid2 { 8, 10, 7, 15, 10, 13, 7, 9, 10, 8, 12, 11, 13, 16, 16 } } } } } }, 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 { 385, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371C07330004000000000000000000000000001200000002C40 0000000000005801F800001E04100800000C0C81DE0032C1D2C81208AC032572540083D0A0612A 38009834306CD8082662E0D1D184740C66D401E8D90790D0B20E80000000000000000000000000 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 "6-hydroxy-11,13-dimethyl-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 "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-hydroxy-11,13-dimethyl-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 "2021.10.14" }, value sval "6-hydroxy-11,13-dimethyl-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 "2021.10.14" }, value sval "6-hydroxy-11,13-dimethyl-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 "2021.10.14" }, value sval "11,13-dimethyl-6-oxidanyl-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 "2021.10.14" }, value sval "6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.0 2,7]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 "2021.10.14" }, value sval "InChI=1S/C12H10N2O2S/c1-5-3-6(2)13-12-9(5)10-11(17-12)7(15 )4-8(16)14-10/h3-4H,1-2H3,(H2,14,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XAGRKPWOKCOLSZ-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 { 18, 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 "246.04629874" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H10N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC2=C1C3=C(S2)C(=CC(=O)N3)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC2=C1C3=C(S2)C(=CC(=O)N3)O)C" }, { 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 { 905, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.04629874" } }, count { heavy-atom 17, 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 63 } } }