PC-Compounds ::= { { id { id cid 56443899 }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, f, f, o, o, o, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 24, 26, 30, 30, 11, 22, 30, 23, 11, 12, 38, 23, 24, 44, 21, 24, 11, 13, 14, 31, 17, 18, 32, 33, 34, 35, 36, 37, 19, 20, 23, 21, 22, 25, 19, 39, 20, 40, 41, 42, 26, 27, 28, 43, 45, 29, 46, 29, 47, 48, 49 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 37891, 10, -4 }, { 84884, 10, -4 }, { 86694, 10, -4 }, { 2, 10, 0 }, { 70871, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 56859, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 50981, 10, -4 }, { 66804, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 52791, 10, -4 }, { 40981, 10, -4 }, { 72682, 10, -4 }, { 58669, 10, -4 }, { 68614, 10, -4 }, { 80816, 10, -4 }, { 2866, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 46625, 10, -4 }, { 5135, 10, -3 }, { 37336, 10, -4 }, { 78848, 10, -4 }, { 56147, 10, -4 }, { 72259, 10, -4 }, { 78295, 10, -4 } }, y { { 23026, 10, -4 }, { 20265, 10, -4 }, { 37491, 10, -4 }, { -37852, 10, -4 }, { 30446, 10, -4 }, { 7148, 10, -4 }, { -37852, 10, -4 }, { 7148, 10, -4 }, { 23026, 10, -4 }, { -52852, 10, -4 }, { -42852, 10, -4 }, { -27852, 10, -4 }, { -57852, 10, -4 }, { -57852, 10, -4 }, { -7852, 10, -4 }, { 40626, 10, -4 }, { -22852, 10, -4 }, { -22852, 10, -4 }, { -12852, 10, -4 }, { -12852, 10, -4 }, { 32536, 10, -4 }, { 39581, 10, -4 }, { 2148, 10, -4 }, { 17148, 10, -4 }, { 49762, 10, -4 }, { 32536, 10, -4 }, { 47671, 10, -4 }, { 57852, 10, -4 }, { 56807, 10, -4 }, { 294, 10, -2 }, { -59052, 10, -4 }, { -52483, 10, -4 }, { -60952, 10, -4 }, { -63222, 10, -4 }, { -63222, 10, -4 }, { -60952, 10, -4 }, { -52483, 10, -4 }, { -40952, 10, -4 }, { -25952, 10, -4 }, { -25952, 10, -4 }, { -9752, 10, -4 }, { -9752, 10, -4 }, { 5041, 10, -3 }, { 4048, 10, -4 }, { 37552, 10, -4 }, { 47023, 10, -4 }, { 63516, 10, -4 }, { 61823, 10, -4 }, { 35064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 12, 12, 15, 15, 16, 16, 17, 18, 21, 22, 25, 27, 28 }, aid2 { 24, 26, 21, 24, 17, 18, 19, 20, 22, 25, 19, 20, 26, 27, 28, 29, 29 } } } } } }, 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 { 588, 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 7 }, { 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 '00000371E07B31804000000000000000000000000001600000003060 0000000000000001D000001F04100000000D0C85DE12B3D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B8431286ED513C8E9A798C9A09E08000000000800001000000000 100000000000000000'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 "N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-4-(2-methylp ropanoylamino)benzamide" }, { 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 "N-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]-4-[(2-methyl -1-oxopropyl)amino]benzamide" }, { 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 "N-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]- 4-(2-methylpropanoylamino)benzamide" }, { 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 "N-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(2-me thylpropanoylamino)benzamide" }, { 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 "N-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]-4 -(2-methylpropanoylamino)benzamide" }, { 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 "N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-4-(isobutyry lamino)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19F2N3O3S/c1-12(2)18(27)24-14-9-7-13(8-10-14) 19(28)26-21-25-16(11-30-21)15-5-3-4-6-17(15)29-20(22)23/h3-12,20H,1-2H3,(H,24, 27)(H,25,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DXSOJVUEULGFNQ-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 { 49, 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 "431.11151897" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19F2N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.5" }, { 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)C(=O)NC1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=C3OC(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 "CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=C3OC(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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.11151897" } }, count { heavy-atom 30, 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 } } }