PC-Compounds ::= { { id { id cid 49839581 }, 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, f, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 22, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 31, 32, 32, 32 }, aid2 { 17, 27, 30, 30, 30, 21, 31, 12, 17, 19, 21, 39, 15, 27, 27, 31, 44, 12, 14, 16, 18, 14, 20, 21, 33, 17, 22, 23, 34, 22, 35, 25, 26, 23, 36, 37, 38, 25, 28, 30, 40, 29, 41, 29, 42, 43, 32, 45, 46, 47 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 81424, 10, -4 }, { 54641, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 9726, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 81424, 10, -4 }, { 9726, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 8726, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 10226, 10, -3 }, { 11226, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 23291, 10, -4 }, { 63301, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 10036, 10, -3 }, { 11226, 10, -3 }, { 11846, 10, -3 }, { 11226, 10, -3 } }, y { { 22622, 10, -4 }, { -4433, 10, -3 }, { -4799, 10, -3 }, { -3067, 10, -3 }, { -933, 10, -3 }, { 4799, 10, -3 }, { 2067, 10, -3 }, { -933, 10, -3 }, { 38717, 10, -4 }, { 3067, 10, -3 }, { 2067, 10, -3 }, { 2567, 10, -3 }, { 567, 10, -3 }, { 1067, 10, -3 }, { 3567, 10, -3 }, { 2567, 10, -3 }, { 2567, 10, -3 }, { 3567, 10, -3 }, { -1933, 10, -3 }, { 1067, 10, -3 }, { -433, 10, -3 }, { 4067, 10, -3 }, { 2067, 10, -3 }, { -3433, 10, -3 }, { -2433, 10, -3 }, { -2433, 10, -3 }, { 3067, 10, -3 }, { -3933, 10, -3 }, { -3433, 10, -3 }, { -3933, 10, -3 }, { 3933, 10, -3 }, { 3933, 10, -3 }, { 757, 10, -3 }, { 3187, 10, -3 }, { 3877, 10, -3 }, { 757, 10, -3 }, { 4687, 10, -3 }, { 2377, 10, -3 }, { -623, 10, -3 }, { -2123, 10, -3 }, { -2123, 10, -3 }, { -4553, 10, -3 }, { -3743, 10, -3 }, { 253, 10, -2 }, { 3313, 10, -3 }, { 3933, 10, -3 }, { 4553, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 11, 11, 12, 13, 13, 15, 15, 16, 18, 19, 19, 20, 24, 24, 26, 28 }, aid2 { 17, 27, 12, 17, 15, 27, 14, 16, 18, 14, 20, 17, 22, 23, 22, 25, 26, 23, 25, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 695, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371C07BB1804000000000000000000000000001600000003C60 8000000000005801FC00001F04100000000C0881DE1033D1B2C81008AC032572740083F0AD651A 390998353074D88860F2E09D91942108689502C8C9A71889C09E00000240000000000000048000 000000000000000000'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 "3-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)-N-[3-(trifluoro methyl)phenyl]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 "3-(2-acetamido-5-thiazolo[5,4-b]pyridinyl)-N-[3-(trifluoro methyl)phenyl]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 "3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N- [3-(trifluoromethyl)phenyl]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 "3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[3-(tri fluoromethyl)phenyl]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 "3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[3-(tri fluoromethyl)phenyl]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 "3-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)-N-[3-(trifluoro methyl)phenyl]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/C22H15F3N4O2S/c1-12(30)26-21-29-18-9-8-17(28-20(1 8)32-21)13-4-2-5-14(10-13)19(31)27-16-7-3-6-15(11-16)22(23,24)25/h2-11H,1H3,(H ,27,31)(H,26,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QLVMEUYXCGGOOV-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 { 45, 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 "456.08678139" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H15F3N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=NC2=C(S1)N=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC(=C 4)C(F)(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(=O)NC1=NC2=C(S1)N=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC(=C 4)C(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 "2021.05.07" }, value fval { 112, 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 "456.08678139" } }, count { heavy-atom 32, 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 } } }