PC-Compounds ::= { { id { id cid 54737213 }, 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, 34 }, element { s, f, o, o, n, n, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 9, 10, 23, 14, 34, 17, 8, 17, 25, 9, 13, 8, 9, 12, 10, 14, 12, 13, 16, 24, 15, 18, 19, 20, 26, 27, 28, 18, 29, 21, 30, 22, 31, 23, 32, 23, 33 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, 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, 32, 33, 34 }, conformers { { x { { 84367, 10, -4 }, { 2, 10, 0 }, { 105591, 10, -4 }, { 113085, 10, -4 }, { 96217, 10, -4 }, { 66123, 10, -4 }, { 79367, 10, -4 }, { 89367, 10, -4 }, { 76277, 10, -4 }, { 92457, 10, -4 }, { 62312, 10, -4 }, { 72518, 10, -4 }, { 59094, 10, -4 }, { 102611, 10, -4 }, { 4932, 10, -3 }, { 5565, 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 }, { 51026, 10, -4 }, { 51519, 10, -4 }, { 60273, 10, -4 }, { 1157, 10, -2 }, { 50433, 10, -4 }, { 44493, 10, -4 }, { 346, 10, -2 }, { 2866, 10, -3 }, { 111641, 10, -4 } }, y { { 1088, 10, -3 }, { 8105, 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 }, { -10268, 10, -4 }, { -12356, 10, -4 }, { -362, 10, -4 }, { 7325, 10, -4 }, { 1755, 10, -4 }, { -17726, 10, -4 }, { -10268, 10, -4 }, { -362, 10, -4 }, { 11277, 10, -4 }, { -5651, 10, -4 }, { 13394, 10, -4 }, { -3534, 10, -4 }, { 5988, 10, -4 }, { -1823, 10, -3 }, { -1823, 10, -3 }, { -13595, 10, -4 }, { -22349, 10, -4 }, { -21856, 10, -4 }, { 95, 10, -3 }, { 15869, 10, -4 }, { -11555, 10, -4 }, { 19298, 10, -4 }, { -8125, 10, -4 }, { 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, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 7, 8, 10, 11, 11, 14, 15, 15, 17, 19, 20, 21, 22 }, aid2 { 9, 10, 8, 17, 9, 13, 8, 9, 12, 10, 14, 12, 13, 18, 19, 20, 18, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 521, 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 '00000371C07B31004000000000000000000000000001200000003C40 8000000000005801FC00001F04100800000C0C81DE0832C1D2C81208AC032572540083D0A06128 38089834204CD80826E2E0D1D184740C66D401E8D90790D0E20E00000000000000000000000000 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-(4-fluorophenyl)-6-hydroxy-12-methyl-8-thia-3,10-diazat ricyclo[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-(4-fluorophenyl)-6-hydroxy-12-methyl-8-thia-3,10-diazat ricyclo[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-(4-fluorophenyl)-6-hydroxy-12-methyl-8-thia-3,10-diazat ricyclo[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-(4-fluorophenyl)-6-hydroxy-12-methyl-8-thia-3,10-diazat ricyclo[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-(4-fluorophenyl)-12-methyl-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-(4-fluorophenyl)-6-hydroxy-12-methyl-8-thia-3,10-diazat ricyclo[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/C17H11FN2O2S/c1-8-6-11-15-16(12(21)7-13(22)19-15) 23-17(11)20-14(8)9-2-4-10(18)5-3-9/h2-7H,1H3,(H2,19,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GVNJYIBSEYCCSN-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 "326.05252693" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H11FN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(N=C1C3=CC=C(C=C3)F)SC4=C2NC(=O)C=C4O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(N=C1C3=CC=C(C=C3)F)SC4=C2NC(=O)C=C4O" }, { 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 "326.05252693" } }, 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 } } }