PC-Compounds ::= { { id { id cid 54725580 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 9, 10, 15, 19, 13, 31, 16, 8, 16, 23, 10, 12, 8, 10, 11, 9, 13, 14, 22, 14, 15, 17, 24, 18, 17, 25, 20, 26, 20, 21, 27, 28, 29, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 28, 29, 30, 31 }, conformers { { x { { 80296, 10, -4 }, { 37792, 10, -4 }, { 10152, 10, -3 }, { 109014, 10, -4 }, { 92146, 10, -4 }, { 62052, 10, -4 }, { 75296, 10, -4 }, { 85296, 10, -4 }, { 88386, 10, -4 }, { 72206, 10, -4 }, { 68446, 10, -4 }, { 55023, 10, -4 }, { 9854, 10, -3 }, { 58241, 10, -4 }, { 45249, 10, -4 }, { 102351, 10, -4 }, { 10557, 10, -3 }, { 41217, 10, -4 }, { 29151, 10, -4 }, { 31268, 10, -4 }, { 2, 10, 0 }, { 7043, 10, -3 }, { 90162, 10, -4 }, { 54111, 10, -4 }, { 111629, 10, -4 }, { 44338, 10, -4 }, { 27137, 10, -4 }, { 175, 10, -2 }, { 14326, 10, -4 }, { 225, 10, -2 }, { 10757, 10, -3 } }, y { { 1088, 10, -3 }, { -4908, 10, -4 }, { 1687, 10, -3 }, { -17726, 10, -4 }, { -12356, 10, -4 }, { 7325, 10, -4 }, { -4508, 10, -4 }, { -4508, 10, -4 }, { 5002, 10, -4 }, { 5002, 10, -4 }, { -12356, 10, -4 }, { -362, 10, -4 }, { 7325, 10, -4 }, { -10268, 10, -4 }, { 1755, 10, -4 }, { -10268, 10, -4 }, { -362, 10, -4 }, { 10906, 10, -4 }, { 126, 10, -4 }, { 9899, 10, -4 }, { -3907, 10, -4 }, { -1823, 10, -3 }, { -1823, 10, -3 }, { -14892, 10, -4 }, { 95, 10, -3 }, { 16263, 10, -4 }, { 14522, 10, -4 }, { 1767, 10, -4 }, { -6407, 10, -4 }, { -958, 10, -3 }, { 1823, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 7, 8, 9, 11, 12, 13, 15, 16, 18, 19 }, aid2 { 9, 10, 15, 19, 8, 16, 10, 12, 8, 10, 11, 9, 13, 14, 14, 17, 18, 17, 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 { 484, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371C07330006000000000000000000000000001224000002C40 0000000000005801FE00001E04100800000C0C81DE0032C1D2C81208AC032572540083D0A0612A 3848983C306CD80826E2E0D1D184740C66D401E8D90790D0E20E00000000000000000000000000 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-(5-methyl-2-thienyl)-8-thia-3,10-diazatricycl o[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-(5-methyl-2-thiophenyl)-8-thia-3,10-diazatric yclo[7.4.0.02,7]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-(5-methylthiophen-2-yl)-8-thia-3,10-diazatric yclo[7.4.0.02,7]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-(5-methylthiophen-2-yl)-8-thia-3,10-diazatric yclo[7.4.0.02,7]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 "11-(5-methylthiophen-2-yl)-6-oxidanyl-8-thia-3,10-diazatri cyclo[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-(5-methyl-2-thienyl)-8-thia-3,10-diazatricycl o[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/C15H10N2O2S2/c1-7-2-5-11(20-7)9-4-3-8-13-14(21-15 (8)16-9)10(18)6-12(19)17-13/h2-6H,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 "VLAWLJPGEXTIKB-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 "314.01836991" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H10N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(S1)C2=NC3=C(C=C2)C4=C(S3)C(=CC(=O)N4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(S1)C2=NC3=C(C=C2)C4=C(S3)C(=CC(=O)N4)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 { 119, 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 "314.01836991" } }, count { heavy-atom 21, 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 } } }