PC-Compounds ::= { { id { id cid 54729357 }, 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, 32, 33 }, element { s, f, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 12, 12, 13, 15, 16, 17, 17, 17, 18, 18, 18, 20, 21, 22 }, aid2 { 14, 15, 19, 19, 19, 20, 33, 21, 13, 14, 11, 21, 31, 11, 12, 14, 13, 17, 18, 23, 15, 16, 19, 16, 20, 24, 25, 26, 27, 28, 29, 30, 22, 22, 32 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, 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, 31, 32, 33 }, conformers { { x { { 48717, 10, -4 }, { 54167, 10, -4 }, { 66841, 10, -4 }, { 47893, 10, -4 }, { 27493, 10, -4 }, { 2, 10, 0 }, { 66962, 10, -4 }, { 36868, 10, -4 }, { 53717, 10, -4 }, { 83764, 10, -4 }, { 43717, 10, -4 }, { 60567, 10, -4 }, { 73991, 10, -4 }, { 56808, 10, -4 }, { 40627, 10, -4 }, { 70772, 10, -4 }, { 86818, 10, -4 }, { 90484, 10, -4 }, { 57367, 10, -4 }, { 30473, 10, -4 }, { 26663, 10, -4 }, { 23444, 10, -4 }, { 79598, 10, -4 }, { 74903, 10, -4 }, { 92722, 10, -4 }, { 88711, 10, -4 }, { 80914, 10, -4 }, { 85893, 10, -4 }, { 94651, 10, -4 }, { 95076, 10, -4 }, { 38852, 10, -4 }, { 17384, 10, -4 }, { 21444, 10, -4 } }, y { { 17417, 10, -4 }, { -24767, 10, -4 }, { -18492, 10, -4 }, { -12093, 10, -4 }, { 23408, 10, -4 }, { -11188, 10, -4 }, { 13862, 10, -4 }, { -5818, 10, -4 }, { 2029, 10, -4 }, { 8292, 10, -4 }, { 2029, 10, -4 }, { -5818, 10, -4 }, { 6175, 10, -4 }, { 1154, 10, -3 }, { 1154, 10, -3 }, { -3731, 10, -4 }, { 17814, 10, -4 }, { 886, 10, -4 }, { -15293, 10, -4 }, { 13862, 10, -4 }, { -3731, 10, -4 }, { 6175, 10, -4 }, { 12883, 10, -4 }, { -8355, 10, -4 }, { 15921, 10, -4 }, { 23718, 10, -4 }, { 19708, 10, -4 }, { -328, 10, -3 }, { -3705, 10, -4 }, { 5053, 10, -4 }, { -11692, 10, -4 }, { 7488, 10, -4 }, { 24767, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 9, 9, 9, 11, 12, 13, 15, 20, 21 }, aid2 { 14, 15, 13, 14, 11, 21, 11, 12, 14, 15, 16, 16, 20, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 509, 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 7 }, { 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 0000000000005801F800001F04100800000D0C81DE1032C1D2C81208AC032572540083D0A0612A 38009834306CD8082662E0D1D184740C66D401E8D90790D0F20E80000000000000000000000000 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-13-(trifluoromethyl)-8-thia-3,10-di azatricyclo[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-13-(trifluoromethyl)-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 "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-13-(trifluoromethyl)-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 "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-13-(trifluoromethyl)-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 "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-13-(trifluoromethyl)-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-13-(trifluoromethyl)-8-thia-3,10-di azatricyclo[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/C14H11F3N2O2S/c1-5(2)7-3-6(14(15,16)17)10-11-12(2 2-13(10)18-7)8(20)4-9(21)19-11/h3-5H,1-2H3,(H2,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LILUVBAINZRPBF-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 { 31, 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 "328.04933326" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H11F3N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.31" }, { 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)C(F)(F)F)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)C(F)(F)F)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 "328.04933326" } }, count { heavy-atom 22, 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 } } }