PC-Compounds ::= { { id { id cid 56444288 }, 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, 51, 52 }, 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, 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, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 22, 23, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 24, 27, 31, 31, 14, 25, 31, 21, 14, 15, 41, 21, 24, 46, 23, 24, 11, 12, 13, 14, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 18, 17, 42, 19, 21, 20, 43, 20, 44, 45, 23, 25, 26, 27, 28, 29, 47, 48, 30, 49, 30, 50, 51, 52 }, 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, single, single, single, single, single, double, double, single, single, single, single, single, double, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 64617, 10, -4 }, { 43511, 10, -4 }, { 27688, 10, -4 }, { 108964, 10, -4 }, { 41701, 10, -4 }, { 65662, 10, -4 }, { 91643, 10, -4 }, { 74323, 10, -4 }, { 56527, 10, -4 }, { 100303, 10, -4 }, { 100303, 10, -4 }, { 110303, 10, -4 }, { 90303, 10, -4 }, { 100303, 10, -4 }, { 91643, 10, -4 }, { 82983, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 91643, 10, -4 }, { 100303, 10, -4 }, { 74323, 10, -4 }, { 3989, 10, -3 }, { 49836, 10, -4 }, { 65662, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 54836, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 37634, 10, -4 }, { 106503, 10, -4 }, { 100303, 10, -4 }, { 94103, 10, -4 }, { 110303, 10, -4 }, { 116503, 10, -4 }, { 110303, 10, -4 }, { 90303, 10, -4 }, { 84103, 10, -4 }, { 90303, 10, -4 }, { 86274, 10, -4 }, { 77614, 10, -4 }, { 105673, 10, -4 }, { 91643, 10, -4 }, { 105673, 10, -4 }, { 79692, 10, -4 }, { 36534, 10, -4 }, { 52314, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 33989, 10, -4 } }, y { { -38933, 10, -4 }, { 3145, 10, -4 }, { -39, 10, -2 }, { 16012, 10, -4 }, { -14081, 10, -4 }, { -8988, 10, -4 }, { 16012, 10, -4 }, { -23988, 10, -4 }, { -2492, 10, -3 }, { 31012, 10, -4 }, { 41012, 10, -4 }, { 31012, 10, -4 }, { 31012, 10, -4 }, { 21012, 10, -4 }, { 6012, 10, -4 }, { 1012, 10, -4 }, { -8988, 10, -4 }, { 1012, 10, -4 }, { -13988, 10, -4 }, { -8988, 10, -4 }, { -13988, 10, -4 }, { -31307, 10, -4 }, { -32352, 10, -4 }, { -28988, 10, -4 }, { -22171, 10, -4 }, { -39397, 10, -4 }, { -41012, 10, -4 }, { -21126, 10, -4 }, { -38352, 10, -4 }, { -29216, 10, -4 }, { -4946, 10, -4 }, { 41012, 10, -4 }, { 47212, 10, -4 }, { 41012, 10, -4 }, { 24812, 10, -4 }, { 31012, 10, -4 }, { 37212, 10, -4 }, { 37212, 10, -4 }, { 31012, 10, -4 }, { 24812, 10, -4 }, { 19112, 10, -4 }, { 4112, 10, -4 }, { 4112, 10, -4 }, { -20188, 10, -4 }, { -12088, 10, -4 }, { -27088, 10, -4 }, { -45061, 10, -4 }, { -46676, 10, -4 }, { -15462, 10, -4 }, { -43367, 10, -4 }, { -28568, 10, -4 }, { -9961, 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, 15, 15, 16, 17, 18, 19, 22, 22, 23, 25, 26, 28, 29 }, aid2 { 24, 27, 23, 24, 16, 18, 17, 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 { 632, 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 0000000000000001D000001F04100000000E0C85DE12B3D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B8431286ED513C8E9A79CC8A08E00000040000800000000008000 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]-3-(2,2-dimet hylpropanoylamino)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]-3-[(2,2-dime thyl-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]- 3-(2,2-dimethylpropanoylamino)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]-3-(2,2- dimethylpropanoylamino)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]-3 -(2,2-dimethylpropanoylamino)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]-3-(pivaloyla mino)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/C22H21F2N3O3S/c1-22(2,3)19(29)25-14-8-6-7-13(11-1 4)18(28)27-21-26-16(12-31-21)15-9-4-5-10-17(15)30-20(23)24/h4-12,20H,1-3H3,(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 "NOWCEOZONWIJLO-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 { 53, 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 "445.12716904" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21F2N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.5" }, { 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)C(=O)NC1=CC=CC(=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)C(=O)NC1=CC=CC(=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 "445.12716904" } }, count { heavy-atom 31, 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 } } }