PC-Compounds ::= { { id { id cid 11167602 }, 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 }, element { cl, f, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 27, 27, 28, 28, 29, 30, 30, 31, 33, 33, 33 }, aid2 { 19, 20, 26, 26, 26, 17, 27, 25, 32, 13, 25, 36, 15, 25, 38, 29, 31, 32, 33, 45, 16, 18, 16, 19, 26, 20, 21, 34, 22, 23, 24, 35, 24, 22, 23, 37, 39, 40, 41, 28, 30, 29, 42, 32, 31, 43, 44, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 2, 10, 0 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 23291, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 } }, y { { 375, 10, -2 }, { -75, 10, -2 }, { 575, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -375, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -525, 10, -2 }, { -425, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 475, 10, -2 }, { -425, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { -575, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 356, 10, -2 }, { 113, 10, -2 }, { 206, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { 194, 10, -2 }, { -313, 10, -2 }, { -556, 10, -2 }, { -637, 10, -2 }, { -487, 10, -2 }, { -42869, 10, -4 }, { -344, 10, -2 }, { -32131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 21, 27, 27, 28, 30 }, aid2 { 29, 31, 16, 18, 16, 19, 20, 21, 22, 23, 24, 24, 22, 23, 28, 30, 29, 31 } } } } } }, 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 { 686, 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 8 }, { 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 3 }, { 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 5 }, { 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 '00000371C07BB1C00400000000000000000000000000000000003C60 8000000000000001D000001F02100000000C0EC19E3C3FC692C81400A803357754008288203727 2008D8A1BE6ED88C6672C5B7BB963928EED61BC8E9A7BAC8000E00404040000100000080808000 020000000000000000'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-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]- 3-fluoro-phenoxy]-N-methyl-pyridine-2-carboxamide" }, { 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-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-oxomethyl]ami no]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide" }, { 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-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]- 3-fluorophenoxy]-N-methylpyridine-2-carboxamide" }, { 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-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]- 3-fluorophenoxy]-N-methylpyridine-2-carboxamide" }, { 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 "4-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamin o]-3-fluoranyl-phenoxy]-N-methyl-pyridine-2-carboxamide" }, { 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-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]- 3-fluoro-phenoxy]-N-methyl-picolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33- 12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,( H,27,31)(H2,29,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FNHKPVJBJVTLMP-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 { 42, 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 "482.0768807" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H15ClF4N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "482.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl )C(F)(F)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 "CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl )C(F)(F)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 { 924, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "482.0768807" } }, count { heavy-atom 33, 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 } } }