PC-Compounds ::= { { id { id cid 56442730 }, 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, 50 }, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 22, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 23, 27, 31, 31, 14, 21, 25, 31, 14, 15, 39, 21, 23, 44, 23, 24, 11, 12, 13, 32, 12, 14, 33, 34, 35, 36, 37, 38, 16, 17, 18, 40, 19, 41, 20, 42, 20, 43, 21, 24, 25, 26, 27, 28, 29, 45, 46, 30, 47, 30, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 14, below 33, parity any, type tetrahedral } }, 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, 50 }, conformers { { x { { 54791, 10, -4 }, { 63848, 10, -4 }, { 48025, 10, -4 }, { 72682, 10, -4 }, { 64021, 10, -4 }, { 49836, 10, -4 }, { 55361, 10, -4 }, { 46701, 10, -4 }, { 38611, 10, -4 }, { 69021, 10, -4 }, { 64021, 10, -4 }, { 59021, 10, -4 }, { 77682, 10, -4 }, { 64021, 10, -4 }, { 55361, 10, -4 }, { 46701, 10, -4 }, { 64021, 10, -4 }, { 46701, 10, -4 }, { 64021, 10, -4 }, { 55361, 10, -4 }, { 55361, 10, -4 }, { 35823, 10, -4 }, { 46701, 10, -4 }, { 41701, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 51701, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 53903, 10, -4 }, { 67417, 10, -4 }, { 7001, 10, -3 }, { 57945, 10, -4 }, { 53195, 10, -4 }, { 80782, 10, -4 }, { 83051, 10, -4 }, { 74582, 10, -4 }, { 49992, 10, -4 }, { 41332, 10, -4 }, { 69391, 10, -4 }, { 41332, 10, -4 }, { 69391, 10, -4 }, { 41332, 10, -4 }, { 23356, 10, -4 }, { 55345, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 }, { 47737, 10, -4 } }, y { { -22266, 10, -4 }, { -60228, 10, -4 }, { -67273, 10, -4 }, { 38612, 10, -4 }, { -6388, 10, -4 }, { -50047, 10, -4 }, { 38612, 10, -4 }, { -6388, 10, -4 }, { -22266, 10, -4 }, { 62273, 10, -4 }, { 53612, 10, -4 }, { 62273, 10, -4 }, { 67273, 10, -4 }, { 43612, 10, -4 }, { 28612, 10, -4 }, { 23612, 10, -4 }, { 23612, 10, -4 }, { 13612, 10, -4 }, { 13612, 10, -4 }, { 8612, 10, -4 }, { -1388, 10, -4 }, { -39866, 10, -4 }, { -16388, 10, -4 }, { -31776, 10, -4 }, { -49002, 10, -4 }, { -38821, 10, -4 }, { -31776, 10, -4 }, { -57092, 10, -4 }, { -46911, 10, -4 }, { -56047, 10, -4 }, { -59182, 10, -4 }, { 68261, 10, -4 }, { 52008, 10, -4 }, { 68378, 10, -4 }, { 60152, 10, -4 }, { 61903, 10, -4 }, { 70373, 10, -4 }, { 72642, 10, -4 }, { 41712, 10, -4 }, { 26712, 10, -4 }, { 26712, 10, -4 }, { 10512, 10, -4 }, { 10512, 10, -4 }, { -3288, 10, -4 }, { -33157, 10, -4 }, { -36792, 10, -4 }, { -62756, 10, -4 }, { -46263, 10, -4 }, { -61062, 10, -4 }, { -58534, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 11, 15, 15, 16, 17, 18, 19, 22, 22, 24, 25, 26, 28, 29 }, aid2 { 23, 27, 23, 24, 13, 14, 16, 17, 18, 19, 20, 20, 25, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 648, 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 '00000371E07B31804000000000000000000018000001600000003060 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-methyl cyclopropanecarbonyl)amino]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-methy lcyclopropyl)-oxomethyl]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-methylcyclopropanecarbonyl)amino]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-m ethylcyclopropanecarbonyl)amino]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-methylcyclopropyl)carbonylamino]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-[(2-methyl cyclopropanecarbonyl)amino]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/C22H19F2N3O3S/c1-12-10-16(12)20(29)25-14-8-6-13(7 -9-14)19(28)27-22-26-17(11-31-22)15-4-2-3-5-18(15)30-21(23)24/h2-9,11-12,16,21 H,10H2,1H3,(H,25,29)(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UJDNOMWVOFFBIN-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 { 48, 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 "443.11151897" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H19F2N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC1C(=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 "2021.05.07" }, value sval "CC1CC1C(=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 "2021.05.07" }, 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 "443.11151897" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }