PC-Compounds ::= { { id { id cid 54725578 }, 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, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 10, 11, 19, 23, 14, 31, 17, 9, 17, 25, 11, 13, 9, 11, 12, 10, 14, 15, 24, 15, 16, 18, 26, 19, 20, 18, 27, 21, 22, 28, 23, 29, 23, 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, double, 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 { { 84367, 10, -4 }, { 52987, 10, -4 }, { 2, 10, 0 }, { 105591, 10, -4 }, { 113085, 10, -4 }, { 96217, 10, -4 }, { 66123, 10, -4 }, { 79367, 10, -4 }, { 89367, 10, -4 }, { 92457, 10, -4 }, { 76277, 10, -4 }, { 72518, 10, -4 }, { 59094, 10, -4 }, { 102611, 10, -4 }, { 62312, 10, -4 }, { 4932, 10, -3 }, { 106422, 10, -4 }, { 109641, 10, -4 }, { 46267, 10, -4 }, { 426, 10, -2 }, { 36493, 10, -4 }, { 32827, 10, -4 }, { 29773, 10, -4 }, { 74501, 10, -4 }, { 94233, 10, -4 }, { 58182, 10, -4 }, { 1157, 10, -2 }, { 44493, 10, -4 }, { 346, 10, -2 }, { 2866, 10, -3 }, { 111641, 10, -4 } }, y { { 10654, 10, -4 }, { 18456, 10, -4 }, { 7879, 10, -4 }, { 16644, 10, -4 }, { -17952, 10, -4 }, { -12582, 10, -4 }, { 7098, 10, -4 }, { -4735, 10, -4 }, { -4735, 10, -4 }, { 4776, 10, -4 }, { 4776, 10, -4 }, { -12582, 10, -4 }, { -589, 10, -4 }, { 7098, 10, -4 }, { -10495, 10, -4 }, { 1528, 10, -4 }, { -10495, 10, -4 }, { -589, 10, -4 }, { 11051, 10, -4 }, { -5877, 10, -4 }, { 13167, 10, -4 }, { -3761, 10, -4 }, { 5762, 10, -4 }, { -18456, 10, -4 }, { -18456, 10, -4 }, { -15119, 10, -4 }, { 724, 10, -4 }, { -11781, 10, -4 }, { 19071, 10, -4 }, { -8352, 10, -4 }, { 18003, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 8, 8, 9, 10, 12, 13, 14, 16, 16, 17, 19, 20, 21, 22 }, aid2 { 10, 11, 9, 17, 11, 13, 9, 11, 12, 10, 14, 15, 15, 18, 19, 20, 18, 21, 22, 23, 23 } } } } } }, 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 { 532, 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 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 '00000371C07B31804000000000000000000000000001200000003C40 8000000000005801FC00001F04100800000C0C81DE0830C1D2C81208AC032572540083D0A0612A 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 "11-(2,4-difluorophenyl)-6-hydroxy-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 "11-(2,4-difluorophenyl)-6-hydroxy-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 "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-(2,4-difluorophenyl)-6-hydroxy-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 "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-(2,4-difluorophenyl)-6-hydroxy-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 "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "11-[2,4-bis(fluoranyl)phenyl]-6-oxidanyl-8-thia-3,10-diaza tricyclo[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 "11-(2,4-difluorophenyl)-6-hydroxy-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/C16H8F2N2O2S/c17-7-1-2-8(10(18)5-7)11-4-3-9-14-15 (23-16(9)19-11)12(21)6-13(22)20-14/h1-6H,(H2,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QYDPQIDZOUEOOK-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 { 29, 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 "330.02745500" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H8F2N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1F)F)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 "C1=CC(=C(C=C1F)F)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 { 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 "330.02745500" } }, count { heavy-atom 23, 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 } } }