PC-Compounds ::= { { id { id cid 56442891 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 23, 26, 30, 30, 13, 24, 30, 20, 13, 14, 36, 20, 23, 41, 22, 23, 11, 12, 13, 31, 12, 32, 33, 34, 35, 15, 16, 17, 37, 18, 38, 19, 39, 19, 40, 20, 22, 24, 25, 26, 27, 28, 42, 43, 29, 44, 29, 45, 46, 47 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 37891, 10, -4 }, { 28833, 10, -4 }, { 44656, 10, -4 }, { 2, 10, 0 }, { 42846, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 2866, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 56859, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 52791, 10, -4 }, { 66804, 10, -4 }, { 40981, 10, -4 }, { 58669, 10, -4 }, { 72682, 10, -4 }, { 68614, 10, -4 }, { 38779, 10, -4 }, { 34649, 10, -4 }, { 17834, 10, -4 }, { 22584, 10, -4 }, { 34737, 10, -4 }, { 39486, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 69326, 10, -4 }, { 37336, 10, -4 }, { 56147, 10, -4 }, { 78848, 10, -4 }, { 72259, 10, -4 }, { 35134, 10, -4 } }, y { { 19766, 10, -4 }, { 57728, 10, -4 }, { 64773, 10, -4 }, { -41112, 10, -4 }, { 47547, 10, -4 }, { 3888, 10, -4 }, { -41112, 10, -4 }, { 3888, 10, -4 }, { 19766, 10, -4 }, { -56112, 10, -4 }, { -64773, 10, -4 }, { -64773, 10, -4 }, { -46112, 10, -4 }, { -31112, 10, -4 }, { -26112, 10, -4 }, { -26112, 10, -4 }, { -16112, 10, -4 }, { -16112, 10, -4 }, { -11112, 10, -4 }, { -1112, 10, -4 }, { 37366, 10, -4 }, { 29276, 10, -4 }, { 13888, 10, -4 }, { 46502, 10, -4 }, { 36321, 10, -4 }, { 29276, 10, -4 }, { 54592, 10, -4 }, { 44411, 10, -4 }, { 53547, 10, -4 }, { 56682, 10, -4 }, { -54508, 10, -4 }, { -62652, 10, -4 }, { -70878, 10, -4 }, { -70878, 10, -4 }, { -62652, 10, -4 }, { -44212, 10, -4 }, { -29212, 10, -4 }, { -29212, 10, -4 }, { -13012, 10, -4 }, { -13012, 10, -4 }, { 788, 10, -4 }, { 30657, 10, -4 }, { 34292, 10, -4 }, { 60256, 10, -4 }, { 43763, 10, -4 }, { 58562, 10, -4 }, { 51666, 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, 14, 14, 15, 16, 17, 18, 21, 21, 22, 24, 25, 27, 28 }, aid2 { 23, 26, 22, 23, 15, 16, 17, 18, 19, 19, 24, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 614, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B31804000000000000000000018000001600000003060 0000000000000001D000001F04100000000D0C85DE12B1D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B8431286ED513C8E9A798C9A09E08000000000800001000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(cyclopropanecarbonylamino)-N-[4-[2-(difluoromethoxy)phe nyl]thiazol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[cyclopropyl(oxo)methyl]amino]-N-[4-[2-(difluoromethoxy )phenyl]-2-thiazolyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(cyclopropanecarbonylamino)-N-[4-[2-(difluorometh oxy)phenyl]-1,3-thiazol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(cyclopropanecarbonylamino)-N-[4-[2-(difluoromethoxy)phe nyl]-1,3-thiazol-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]-4 -(cyclopropylcarbonylamino)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(cyclopropanecarbonylamino)-N-[4-[2-(difluoromethoxy)phe nyl]thiazol-2-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H17F2N3O3S/c22-20(23)29-17-4-2-1-3-15(17)16-11 -30-21(25-16)26-19(28)13-7-9-14(10-8-13)24-18(27)12-5-6-12/h1-4,7-12,20H,5-6H2 ,(H,24,27)(H,25,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MOEBAMNNVYAONF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.09586891" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H17F2N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1C(=O)NC2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1C(=O)NC2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(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 "2021.10.14" }, value fval { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.09586891" } }, 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 } } }