PC-Compounds ::= { { id { id cid 54751503 }, 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, 35, 36, 37, 38, 39, 40, 41 }, element { s, f, o, o, n, n, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28 }, aid2 { 10, 11, 25, 15, 38, 17, 8, 17, 30, 10, 14, 8, 9, 10, 11, 12, 13, 15, 14, 29, 19, 20, 16, 18, 21, 22, 18, 31, 23, 32, 24, 33, 26, 34, 27, 35, 25, 36, 25, 37, 28, 39, 28, 40, 41 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 48717, 10, -4 }, { 47767, 10, -4 }, { 27493, 10, -4 }, { 2, 10, 0 }, { 36868, 10, -4 }, { 66962, 10, -4 }, { 53717, 10, -4 }, { 43717, 10, -4 }, { 60567, 10, -4 }, { 56808, 10, -4 }, { 40627, 10, -4 }, { 70772, 10, -4 }, { 57367, 10, -4 }, { 73991, 10, -4 }, { 30473, 10, -4 }, { 83764, 10, -4 }, { 26663, 10, -4 }, { 23444, 10, -4 }, { 47562, 10, -4 }, { 63972, 10, -4 }, { 90484, 10, -4 }, { 86818, 10, -4 }, { 44362, 10, -4 }, { 60772, 10, -4 }, { 50967, 10, -4 }, { 100258, 10, -4 }, { 96591, 10, -4 }, { 103311, 10, -4 }, { 74903, 10, -4 }, { 38852, 10, -4 }, { 17384, 10, -4 }, { 43467, 10, -4 }, { 70051, 10, -4 }, { 88591, 10, -4 }, { 82652, 10, -4 }, { 38283, 10, -4 }, { 64867, 10, -4 }, { 21444, 10, -4 }, { 104424, 10, -4 }, { 98484, 10, -4 }, { 109371, 10, -4 } }, y { { 26892, 10, -4 }, { -34241, 10, -4 }, { 32882, 10, -4 }, { -1714, 10, -4 }, { 3656, 10, -4 }, { 23336, 10, -4 }, { 11503, 10, -4 }, { 11503, 10, -4 }, { 3656, 10, -4 }, { 21014, 10, -4 }, { 21014, 10, -4 }, { 5743, 10, -4 }, { -5818, 10, -4 }, { 15649, 10, -4 }, { 23336, 10, -4 }, { 17766, 10, -4 }, { 5743, 10, -4 }, { 15649, 10, -4 }, { -7784, 10, -4 }, { -13327, 10, -4 }, { 10361, 10, -4 }, { 27289, 10, -4 }, { -17258, 10, -4 }, { -22801, 10, -4 }, { -24767, 10, -4 }, { 12477, 10, -4 }, { 29405, 10, -4 }, { 22, 10, -1 }, { 1119, 10, -4 }, { -2218, 10, -4 }, { 16962, 10, -4 }, { -3129, 10, -4 }, { -12108, 10, -4 }, { 4457, 10, -4 }, { 3188, 10, -3 }, { -18477, 10, -4 }, { -27456, 10, -4 }, { 34241, 10, -4 }, { 7886, 10, -4 }, { 35309, 10, -4 }, { 23312, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 7, 8, 9, 11, 12, 13, 13, 15, 16, 16, 17, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 10, 11, 8, 17, 10, 14, 8, 9, 10, 11, 12, 15, 14, 19, 20, 18, 21, 22, 18, 23, 24, 26, 27, 25, 25, 28, 28 } } } } } }, 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 { 63, 10, 1 } }, { 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 2 }, { 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 '00000371C07B31004000000000000000000000000001200000003C60 8100000000005801FC00001F04100800000C0C81DE0830C1D2C81208AC032572540083D0A0612A 38089834306CD80826E2E0D1D184740C66D401E8D90790D0F20E80000000000000000000000000 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-(4-fluorophenyl)-6-hydroxy-11-phenyl-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 "13-(4-fluorophenyl)-6-hydroxy-11-phenyl-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 "13-(4-fluorophenyl)-6-hydroxy-11-phenyl-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 "13-(4-fluorophenyl)-6-hydroxy-11-phenyl-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 "13-(4-fluorophenyl)-6-oxidanyl-11-phenyl-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 "13-(4-fluorophenyl)-6-hydroxy-11-phenyl-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/C22H13FN2O2S/c23-14-8-6-12(7-9-14)15-10-16(13-4-2 -1-3-5-13)24-22-19(15)20-21(28-22)17(26)11-18(27)25-20/h1-11H,(H2,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OAGYLWLDSFJGRK-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 { 44, 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 "388.06817700" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H13FN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.4" }, { 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=C1)C2=NC3=C(C(=C2)C4=CC=C(C=C4)F)C5=C(S3)C(=CC(= O)N5)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=C1)C2=NC3=C(C(=C2)C4=CC=C(C=C4)F)C5=C(S3)C(=CC(= O)N5)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 "388.06817700" } }, count { heavy-atom 28, 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 } } }