PC-Compounds ::= { { id { id cid 54729358 }, 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, f, f, o, o, n, n, 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, 10, 11, 13, 13, 14, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 11, 12, 16, 16, 15, 27, 17, 9, 17, 20, 12, 14, 9, 10, 12, 11, 13, 16, 15, 14, 21, 19, 18, 22, 18, 23, 24, 25, 26 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, 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 { { 48717, 10, -4 }, { 63972, 10, -4 }, { 47562, 10, -4 }, { 27493, 10, -4 }, { 2, 10, 0 }, { 36868, 10, -4 }, { 66962, 10, -4 }, { 53717, 10, -4 }, { 43717, 10, -4 }, { 60567, 10, -4 }, { 40627, 10, -4 }, { 56808, 10, -4 }, { 70772, 10, -4 }, { 73991, 10, -4 }, { 30473, 10, -4 }, { 57367, 10, -4 }, { 26663, 10, -4 }, { 23444, 10, -4 }, { 83764, 10, -4 }, { 38852, 10, -4 }, { 74903, 10, -4 }, { 63446, 10, -4 }, { 17384, 10, -4 }, { 85077, 10, -4 }, { 89824, 10, -4 }, { 82452, 10, -4 }, { 21444, 10, -4 } }, y { { 16434, 10, -4 }, { -23784, 10, -4 }, { -18241, 10, -4 }, { 22425, 10, -4 }, { -12172, 10, -4 }, { -6801, 10, -4 }, { 12879, 10, -4 }, { 1046, 10, -4 }, { 1046, 10, -4 }, { -6801, 10, -4 }, { 10557, 10, -4 }, { 10557, 10, -4 }, { -4714, 10, -4 }, { 5192, 10, -4 }, { 12879, 10, -4 }, { -16276, 10, -4 }, { -4714, 10, -4 }, { 5192, 10, -4 }, { 7309, 10, -4 }, { -12675, 10, -4 }, { -9338, 10, -4 }, { -15057, 10, -4 }, { 6505, 10, -4 }, { 125, 10, -3 }, { 8621, 10, -4 }, { 13369, 10, -4 }, { 23784, 10, -4 } }, style { annotation { 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, 11, 13, 15, 17 }, aid2 { 11, 12, 9, 17, 12, 14, 9, 10, 12, 11, 13, 15, 14, 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 { 432, 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 '00000371C07331804000000000000000000000000001200000002C40 0000000000005801F800001F04100800000C0C81DE1032C1D2C81208AC032572540083D0A0612A 38009834306CD8082662E0D1D184740C66D401E8D90790D0B20E80000000000000000000000000 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 "13-(difluoromethyl)-6-hydroxy-11-methyl-8-thia-3,10-diazat ricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-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 "13-(difluoromethyl)-6-hydroxy-11-methyl-8-thia-3,10-diazat ricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-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 "13-(difluoromethyl)-6-hydroxy-11-methyl-8-thia-3,10-diazat ricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-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 "13-(difluoromethyl)-6-hydroxy-11-methyl-8-thia-3,10-diazat ricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-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 "13-[bis(fluoranyl)methyl]-11-methyl-6-oxidanyl-8-thia-3,10 -diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-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 "13-(difluoromethyl)-6-hydroxy-11-methyl-8-thia-3,10-diazat ricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-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/C12H8F2N2O2S/c1-4-2-5(11(13)14)8-9-10(19-12(8)15- 4)6(17)3-7(18)16-9/h2-3,11H,1H3,(H2,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KAEZNSGCEJYIRE-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.02745500" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H8F2N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.27" }, { 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(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)F" }, { 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(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)F" }, { 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 "282.02745500" } }, count { heavy-atom 19, 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 } } }